[gmx-users] Melting simulations - regd
Justin A. Lemkul
jalemkul at vt.edu
Fri Jul 13 12:29:15 CEST 2012
On 7/13/12 2:27 AM, sukumar rapolu wrote:
> Hello gmx users,
> I am doing melting simulations of a polymer in gromacs, for this am
> giving output from a production run of particular temperature as the
> input for equilibration at next temperature and generating velocities
> in equilibration at each temperature by using gen_vel = yes.
> Here my doubt is, as I am using output from production as input for
> equilibration so do I have to use continuation = yes in my
> equilibration mdp file or as I am generating velocities at each
> temperature during equilibration do I have to use continuation =
> no ?
If you're using the structure from a previous run that used constraints, the
difference between these two settings should be minimal. But since you're
basically starting totally new simulations, you can't go wrong with
"continuation = no."
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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