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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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