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i have to calculate enthalpy entropy and free energy for gromacs trajectories using python can any one suggest me which equation i should apply for that??

i have to calculate enthalpy entropy and free energy for gromacs trajectories using python can any one suggest me which equation i should apply for that?? i need it to define function for enthalpy entropy and free energy.

python gromacs molecular dynamics simulation
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updated by debanjansen48 • debanjansen48 • written by bioquery • bioquery

1 answer

Hello You can calculate using gmx sham function in gromacs. Check this link if it helps. Here python script is used. http://nmr.chem.uu.nl/~adrien/course/molmod/analysis2.html

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written by gunjan.dikshit • gunjan.dikshit

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