Re: [AMBER] using multiple force fields in a simulation

From: Hannes Loeffler <>
Date: Thu, 30 Oct 2014 09:26:37 +0000

You would first need to make sure that both force fields are compatible
with each other. If you want to combine two AMBER force fields you
should be fine.

You will only need to create one single parmtop file with leap as pmemd
or sander will only read one. Read coordinates for both protein and
lipids into leap. You may find the 'combine' command to be useful here.


On Thu, 30 Oct 2014 13:15:40 +0530
Bhushan <> wrote:

> Hi,
> I have a query regarding the usage of two different force fields in
> single simulation, like protein and lipid. I believe both should be
> assigned with different force fields. In such case how to generate
> the prmtop file.
> Do we need to generate two different prmtop files (protein.prmtop and
> lipid_membrane.prmtop) and then merge them before solvating, or what
> should I do.
Scanned by iCritical.
AMBER mailing list
Received on Thu Oct 30 2014 - 02:30:03 PDT
Custom Search