Re: [AMBER] box's information

From: David A Case <>
Date: Fri, 8 May 2015 08:07:49 -0400

On Fri, May 08, 2015, Fatemeh Sadat Alavi wrote:

> that's right. I use the new prmtop for heat's step that modified with
> and lost some information!

Since we don't know how you modified the prmtop file, we can't help much.

> when I use the original prmtop file, I see running don't complete without
> error!

What is the error you get with the original prmtop file?

> nstlim=40000,dt=0.002,

Usual debugging strategy: set nstlim to some small value (like 10 or 100),
and set ntpr=1.

> restraintmask = ':!(:WAT) & !(:Cl-) & !(:Na+)' ! keep solutes fixed,

This looks like it has an extra ":" at the beginning. Just write this:



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Received on Fri May 08 2015 - 05:30:04 PDT
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