Re: [AMBER] problems ahout simulating a molecular crystal

From: David A. Case <case.biomaps.rutgers.edu>
Date: Fri, 10 Jun 2011 06:11:49 -0400

On Fri, Jun 10, 2011, hanlu0366 wrote:
>
> The edition of Amber is Amber 11.

What output do you get if you type "which sander"? Is there any older version
of Amber on the computer you are using? Is there any possibility that you are
running an older version?

>
> &cntrl
> imin = 1,
> maxcyc = 500,
> ncyc = 250,
> ntb = 1,
> igb = 0,
> ntr = 0,
> cut = 16
> /

Don't use cut=16; please use the default value of 8.

....dac


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Received on Fri Jun 10 2011 - 03:30:04 PDT
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