[gmx-users] grompp single vs double precisions

[Mark Abraham]

rob yang wrote:
> that's a good idea to just do a single energy calculations on the 
> structures minimized by the other program although i am already cringing 
> at the thought of file formatting.

Yeah it's a bastard. I was comparing CHARMm energies in Insight II with 
my implementation of CHARMM forcefield in gromacs and had to do this. 
Easiest was to do the calculation with CHARMm, then take its PDB file, 
feed it to gromacs and if any hydrogens got messed around, to replace 
them with the CHARMm positions.

> is there an elegant way of just doing an energy calculations in gromacs? 
> the only way i can think of right now is by setting the nstep = 0 in the 
> em.mdp.

Yeah that's what I did, I think. Maybe nstep=1. Whatever.

Mark

P.S. Rob, every post you make seems to be being sent twice. Can you 
avoid this please?