Re: two stage equilibration in single configuration file

From: Vermaas, Joshua (
Date: Thu Aug 03 2017 - 11:38:18 CDT

I'm pretty sure the answer is no. You'd need to turn the protein
restraints on, run for a few thousand steps, and then turn the
restraints off. I'm pretty sure the config file parser won't let you do
this without an error. It isn't a big deal, since you can just do it in
two parts.


On 08/03/2017 12:10 AM, wrote:
> I want to carry out a two stage equilibration in the first stage i don't
> want my protein to move only the water molecules will take part in the
> dynamics and in the second stage whole system will equilibrate,my question
> is that can it be done in a single configuration file?

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