Jinyao Wang wrote:
Hi gmx-users，
I want to calculate the non-bond interaction (LJ+Coulomb) between solvent and
solvent in pure solvent system. After the simulation of my pure solvent
system, I calculated the interaction between solvent and solvent using the
rerun option of the "mdrun program". First, I set the energygrps = sol sol
in rerun.mdp file. Then, I make the grompp program like this, grompp -f
rerun.mdp -c conf.gro -n index.ndx -p pure.top -o rerun.tpr But this step has
a fatal error: Atom 1 in multiple energy Mon. groups (1 and 2)
I don't know how to solve the problem and I want to know whether this method
is effective for calculating the interaction between solvent and solvent in
pure solvent system.
Any suggestion will be appreciated.
These terms should already be present in the .edr file. Run g_energy and have a
look.
-Justin
Jinyao Wang [email protected] 2009-10-10
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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