Re: [AMBER] TI Softcore potentials and SHAKE

From: David A Case <>
Date: Mon, 1 Oct 2012 08:25:21 -0400

On Mon, Oct 01, 2012, Kepa K. Burusco wrote:
> Thank you very much for your help Dr. Case, but I am still confused:
> your suggestion is precisely what I did the first time when I got he
> error message (at least, I think so). In my input file I selected ntc=2,
> ntf=2, and then I applied the noshakemask to turn off shake in the
> solute (GLA in state V0 and GLB in state V1).

The message states: " Softcore potentials require ntf=1...". Accordingly, you
need to set ntf=1. You can still set ntc=2 to activate SHAKE/SETTLE on
everything not specified in the noshakemask string.


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Received on Mon Oct 01 2012 - 05:30:02 PDT
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