Activity for ERmod
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松林伸幸 committed [6a8e9f] on Code
The truncated HNC approximation was added as an option of slvfe.
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Hidekazu Kojima committed [c0d5eb] on Code
Add an option to output statistics of solvation energy
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松林伸幸 committed [a36514] on Code
Improved readability as a preparation for following changes.
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松林伸幸 committed [20e208] on Code
Corresponding changes of extensions/Conditional to the previous commit
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松林伸幸 committed [80b3db] on Code
Corresponding changes of extensions/Overlapped to the previous commit
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松林伸幸 committed [2d5ff0] on Code
Comments corrected and unnecessary variables deleted.
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Nobuyuki MATUBAYASI modified a wiki page
QuickStartGuide-GROMACS
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help message was fixed
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The sample sizes for soln and refs are adjustable to facilitate convergence check
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parameters-erdst
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parameters-erdst
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松林伸幸 committed [39bedb] on Code
README updated for extensions/Conditional
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QuickStartGuide-GROMACS
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QuickStartGuide-LAMMPS
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QuickStartGuide-GROMACS
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松林伸幸 committed [9aaa71] on Code
Corresponding changes of extensions/Conditional to the previous commit
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sample-skpcnf
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sample-skpcnf
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sample-skpcnf
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松林伸幸 committed [316b9b] on Code
Corresponding changes of extensions/Overlapped to the previous commit
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single-solute
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松林伸幸 committed [d136f9] on Code
The cutoff distances can be different between the single-molecule simulation of solute and the condensed-phase simulations involving solvent molecules, and the correction scheme for this difference has been implemented. The wgtslf parameter, which can take a unique value according to the other parameters, is now determined internally. The parameters for the test-particle insertion are determined automatically which provide correct weights when the single-solute MD is done with a lattice-sum m...
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single-solute
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ProteinSolvation
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ProteinSolvation
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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QuickStartGuide-GROMACS
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QuickStartGuide-GROMACS
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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single-solute
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Shun Sakuraba committed [a7750c] on Code
Move trajctory.F90 outside of GPL2+
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Shun Sakuraba committed [69ff8b] on Code
Added messages to prevent confusion for new users
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OpenMP_slvfe
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Home
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Home
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Shun Sakuraba modified ticket #55
Crashes when running with MKL + OpenMP
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Released in v 1.0.4.
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MKL linking options are out of date
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Released in 1.0.4.
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ERmod released /ermod-1.0/ermod-1.0.4.tar.gz
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Shun Sakuraba committed [56fc88] on Code
Version 1.0.4 release
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Cumulative addition of self energy is fixed in double precision to reduce error for single-precision build.
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Shun Sakuraba committed [3a9b72] on Code
Changed copyright notice and prep for 1.0.4
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松林伸幸 committed [ea660a] on Code
improved readability for extensions/Overlapped/engproc.F90
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松林伸幸 committed [aa32bd] on Code
An error message added for an incorrect setup of parameters_er
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松林伸幸 committed [978397] on Code
The programs in extensions/Conditional have been updated in accordance with those in the parent directory
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松林伸幸 committed [842014] on Code
Update of engproc.F90 in extensions/Overlapped in accordance with its parent program
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Assertion in subroutine normalize_coordinate was removed.
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Shun Sakuraba committed [052f2d] on Code
Prepare to 1.0.4 release
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松林伸幸 committed [69b6c1] on Code
The directory of extensions/Intermediate is renamed to extensions/Overlapped
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松林伸幸 committed [3d202c] on Code
The matrix operation in slvfe is made faster by regularizing the correlation matrix.
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Yutaka Maruyama committed [bdefa7] on Code
Supported for the single-precision multi-threads fftw
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Shun Sakuraba committed [67518e] on Code
Fixed missing format in the error message
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Shun Sakuraba committed [4ec6c4] on Code
Fixed nearly -inf energy
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MARUYAMA Yutaka committed [43827c] on Code
Added preparation for single-precision calculation in erdst
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松林伸幸 committed [fed4b3] on Code
Suppressed output comments for unset parameters in check_params, and check_params made a silent option for convenience of debugging with default = true
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松林伸幸 committed [480b72] on Code
Tip comment added for the error message with too negative ecdmin
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松林伸幸 committed [985f26] on Code
Comment updated for boxshp in engmain and the uniform formats implemented
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organized
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Fixed for cases where configuration file or parameter file is used
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is now usable even if there is no log-file in the current directory.
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QuickStartGuide-LAMMPS
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QuickStartGuide-LAMMPS
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QuickStartGuide-LAMMPS
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QuickStartGuide-LAMMPS
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QuickStartGuide-LAMMPS
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Shun Sakuraba committed [d8a029] on Code
Fixed incorrect version checking code
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Seems (really) fixed by commit 968fe197.
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Shun Sakuraba committed [968fe1] on Code
Fixed MKL search mechanism
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Shun Sakuraba committed [047a94] on Code
Fixed MKL isseus? (TODO rebase)
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build-Supercom
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MARUYAMA Yutaka committed [049547] on Code
Changed engnmfc to double precision for improved accuracy of eng*.*
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Shun Sakuraba committed [15ab2c] on Code
Added descriptions to messages shown in configure
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Shun Sakuraba committed [5c9247] on Code
Fixed compiler issues with slightly old ifort/ifx
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Shun Sakuraba committed [b7b797] on Code
Ext .tt/.01-99 check now outputs error to stderr
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MARUYAMA Yutaka committed [3b4649] on Code
Changed to double precision for improved accuracy of eng*.*
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MARUYAMA Yutaka committed [424c2d] on Code
Refined get_uv_energy
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MARUYAMA Yutaka committed [b730d3] on Code
Changed (rmin + rmax - 1) / 2 to ishft((rmin + rmax - 1), - 1)
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MARUYAMA Yutaka committed [793113] on Code
Set tiny to 1.0e-4 temporarily
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MARUYAMA Yutaka committed [0f8503] on Code
Changed incorrect normalisation check from (abs(factor - ampl) > tiny) to (abs(factor - ampl) / ampl > tiny)
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MARUYAMA Yutaka committed [59ffdf] on Code
Deleted perf support
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MARUYAMA Yutaka committed [d0778a] on Code
Deleted OpenMP support
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