Re: [AMBER] CHARMM Forcefield in Amber - which barostat and ntp to use?

From: David A Case <>
Date: Wed, 3 Jun 2020 09:17:56 -0400

On Wed, Jun 03, 2020, Dave Cerutti wrote:

>If you could provide a link to the archive where that advice is found, I
>might be able to comment more, but for now I looked through the manual and
>found the "baroscalingdir" keyword, which is there to control the
>directions along which the box stretches during constant pressure
>dynamics. This keyword is applicable with the Monte-Carlo barostat and
>anisotropic pressure control. Since semi-isotropic is just a special case
>of anisotropic, I don't see a reason you cannot combine ntp=3 and
>barostat=2. The detailed balance condition on the MC barostat is
>important, so someone may have made a note of DtB considerations if the box
>does not stretch isotropically. However, if baroscalingdir can be an
>option, any caveats are either solved or at least one person who programmed
>the MC barostat thinks it's OK.
>> I've also read, back in the Amber forums, that when you use ntp=3, you
>> should use barostat=1. Is this true?

Please check with Prof. Wonpil Im at Lehigh University. I think I
remember that he has looked at this problem, but I'm not sure if this
has been published. Other Amber users running membrane simulations with
Amber force fields and the MC barostat might want to comment on their


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Received on Wed Jun 03 2020 - 06:30:05 PDT
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