[gmx-users] About CNT wrapped by Cyclic peptide

Mark Abraham mark.j.abraham at gmail.com
Mon May 20 12:37:27 CEST 2013

On Mon, May 20, 2013 at 12:25 PM, vidhya sankar <scvsankar_agr at yahoo.com>wrote:

> Dear Mark and Justin  Thank you for yours previous  Replies;
> You Mailed ME that My NVT and NPT  equilibration is seems to be  crashed .
> But  Actually My NVT Equlibration and NPT Equlibation was Sucessfull It
>  gives Nice output  without Lincs  warning ,  System exploding

Shrug. You reported a simulation failing with LINCS issues...

But My Question Is there is Any Relation between System size and
> Equilibration Time

There can be. Depends on the system and what you want to observe.


> Because My I ran 2 ns equilibration (fro Both NPT & NVT ) So I want to
> Increase the time step to atleast 10 ns
> Thanks In Advance
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