[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.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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