[gmx-users] RE: RE: RE: Doubts over g_lie usage
t.dupree at unsw.edu.au
Wed Aug 15 00:37:08 CEST 2012
There are different methods used to calculate the electrostatics, RF-0 is one.
7.3.10 in the manual.
You can just use the -rerun flag in mdrun, after creating an appropriate .tpr file with grompp and a new .mdp file.
If I understand it properly this effectively calculates single point interaction energies for each frame in your trajectory that you save co-ordinates for, so it is much, much, faster than redoing the calculations.
Thanks for that explanation.
I would like to know this with little more detail. What do you mean by RF-0
and which cut-off value are you talking about?
Rerunning the trajectory means the whole MD run again?
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