Mariya Shadrina

Hi Andreas, I am planning to do similar simulations as Steffen (comparison the Rg of unphosphorylated, phosphorylated and pseudo-phosphorylated protein in an implicit solvent simulation). I am wondering if abs3.2_charmm36.prm is the best option to do it among all CHARMM parameter files available in CAMPARI? Thank you! Maria.

Dear Marco, I have loaded the following modules and the compilation finished with no errors. 1) intel-compilers/12.0.4.191 2) netcdf/4.1.3 3) hdf5/1.8.9-intel 4) gcc/4.8.1 5) zlib/1.2.8 6) curl/7.54.0 Campari is created in the bin folder but it does not work. I get "Fatal Error: This program was not built to run in your system. Please verify that both the operating system and the processor support Intel(R) AVX." I have tried both ARCH=Intel and ARCH=x86_64 with the same result. I did not have the...

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Dear Marco, Thank you for the guidelines! Yes, it seems I have passed the HSL library. The next error is related to NetCDF. Not sure what is wrong alhough. Can I use the NetCDF-4.1.3? The end of my output looks like: /home/apps/Logiciels/netcdf-4.1.3/lib/libnetcdf.a(libnetcdf4_la-nc4type.o): In function `NC4_inq_type_equal': /home/rqchpbib/belandmi/netcdf-4.1.3/libsrc4/nc4type.c:77: undefined reference to `H5Tequal' /home/apps/Logiciels/netcdf-4.1.3/lib/libnetcdf.a(liboc_la-curlfunctions.o): In function...

Dear Marco, it seems that a compiler passed ma48_sdeps90.f90 and ma48_ddeps90.f90 with no error but it complains now about hsl_ma48s.f90. Do you have any idea about what does it mean? Please see the error below. /home/campari/source/hsl/hsl_ma48s.f90(18): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [HSL_ZB01_SINGLE] use hsl_zb01_single, zb01_real_info => zb01_info -------^ /home/campari/source/hsl/hsl_ma48s.f90(19): error #7002: Error in opening the compiled module...

Hello, I have downloded the ma48-2.2.0 library but there is no ma48_ddeps90.f90, ma48_ddeps.f, ma48_sdeps90.f90, ma48_sdeps.f files that CAMPARI requires. Only ddeps.f, sdeps.f, ma48d.f, ma48s.f. Could you tell me please where can I find the required files? Thank you! Best regards, Maria.