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?
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
