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??

Question

[bioquery]

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.

[debanjansen48]

http://nmr.chem.uu.nl/~adrien/course/molmod/analysis2.html

Not Found

The requested URL /~adrien/course/molmod/analysis2.html was not found on this server.

Answer 1

[gunjan.dikshit]

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