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1

ERmod

Approximate solvation free energy calculator

ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method (J. Chem. Phys. 113, 6070 (2000)). The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER.

Downloads: 1 This Week

Last Update: 2 days ago
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2

2DMED

Phase Sensitive Detection and Modulated Enhanced Diffraction Software

...User can choose demodulation index k and perform several demodulation calculations. This is extremely important since demodulation calculations at k = 2 on in situ powder diffraction data represent implementation of MED method which been described in Chernyshov, D. et al. Acta Cryst. 2011, A67, 327. Demodulated data can be then viewed on 2D and/or 1D plot and analyses with different tools including In Phase Plot, Maximum Amplitude Plot and Positive Pattern Plot. Demodulated data also can be saved in ASCII format for further analysis.

Downloads: 0 This Week

Last Update: 2016-05-24
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3

SunlightDPD

Open source codes related to dissipative particle dynamics

SunlightDPD provides a home for open source codes related to the dissipative particle dynamics (DPD) simulation method. Currently the file release contains the HNC integral equation code.

Downloads: 0 This Week

Last Update: 2013-10-31
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4

pyisocalc

Isotopic pattern calculator in python 2.x

This is an isotopic pattern calculator written in python. It depends on re, sys, numpy, operator, itertools, and matplotlib.

Downloads: 0 This Week

Last Update: 2013-05-30
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