Re: [AMBER] CHARMM 3 extra energy terms in AMBER dynamic engines (SANDER&PMEMD)

From: Lod King <>
Date: Thu, 22 Aug 2019 08:14:46 -0700

Your answer is helpful.

On Thu, Aug 22, 2019 at 6:35 AM David A Case <> wrote:

> On Wed, Aug 21, 2019, Lod King wrote:
> >
> >Can someone guide/explain to me how the SANDER or PMEMD engine works for
> >CHARMM force field (with additional UB, improper and CMAP energy terms)?
> >via CHAMBER or SANDER's and PMEMD's code in AMBER protocol?
> What is it that you need to figure out? The "chamber" action in parmed
> (which replaces the older "chamber" stand-alone program) converts
> psf,etc files coming from CHARMM into Amber-compatible prmtop and
> inpcrd files. The sander or pmemd codes recognize from the prmtop file
> that this is a CHARMM force field, and compute the appropriate terms.
> (Note also that the CHARMM-GUI can output Amber-compatible files
> directly: it does this by calling "chamber" in parmed behind the scenes,
> so you don't have to do it yourself.)
> Of course, there are tons of details involved, but I can't tell from
> your question what you are really looking for.
> ...dac
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Received on Thu Aug 22 2019 - 08:30:02 PDT
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