Hi all!
I have performed the MD simulation on aqueous lysozyme solution(withou external electric field) with GROMACS.
Q1:
Is there any way to extract the electrostatic force that water molemolecues experienced during the sampling time?
Make the index of the target molecule first, and then what should I do? Use command ' gmx traj -of ' ? But the output is total force, right?
Q2:
And how to get the information of potential energy of the target water molecule？
Thanks in advance for your suggestions.
M. Kamraju
Energy minimization in GROMACS can be done using steepest descent, conjugate gradients, or l-bfgs (limited-memory Broyden-Fletcher-Goldfarb-Shanno quasi-Newtonian minimizer…we prefer the abbreviation). EM is just an option of the mdrun program.
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