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??
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4.5 years ago
bioquery • 0

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 • 3.6k views
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http://nmr.chem.uu.nl/~adrien/course/molmod/analysis2.html

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4.4 years ago

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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