Re: [AMBER] Can Amber constant pH run with CHARMM force field?

From: Jason Swails <>
Date: Sun, 7 Apr 2019 20:19:37 -0400


> On Apr 5, 2019, at 2:51 PM, Chen Yifan <> wrote:
> Hello Amber people,
> I’m running some simulation with the Amber constant pH method in explicit solvent (which is actually hybrid). But since my system behaved weird in Amber force field ff14SB, I am thinking of using the CHARMM force field for the explicit part of the Amber constant pH method. Does anyone have experience with this? Is it possible? What should I do?

I’d recommend trying to model your system without constant pH to find out if you can actually expect the CHARMM force field to improve things.

Your description of the ff14SB results don’t provide any details (what is “weird”?) The best of each family of force fields tend to perform comparably.

It’s most likely worth trying to diagnose why your system is being mistreated before jumping into reparametrizing this model for a new force field that may not offer any improvement.

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Received on Sun Apr 07 2019 - 17:30:02 PDT
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