Re: [AMBER] TI Softcore potentials and SHAKE

From: Kepa K. Burusco <>
Date: Mon, 1 Oct 2012 17:02:03 +0100 (BST)


Thank you very much Dr. Case: the calculations are runing OK now.

I only selected ntc = ntf = 1 because it was the manual advice to assign both variables the same flag.
Then, when I read the error message I assumed that ntc should be also set to 1.

Kepa K.


 De: David A Case <>
Para: Kepa K. Burusco <>; AMBER Mailing List <>
Enviado: Lunes 1 de octubre de 2012 13:25
Asunto: Re: [AMBER] TI Softcore potentials and SHAKE
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 - 09:30:02 PDT
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