Re: [AMBER] Using CHARMM 36 force field in AMBER

From: Brian Radak <>
Date: Mon, 20 Feb 2017 09:55:56 -0600

I strongly recommend copying additional emails like this to the listserv -
archiving questions will help people with questions like this in the future.

The most versatile and recent method for making force field modifications
like this is the ParmEd program and library that is packaged with
AmberTools. There is an updated CHAMBER equivalent therein:

I have not seen or done any specific tests to make sure that
energies/forces are comparable between AMBER and other packages like CHARMM
or NAMD when using files generated in this way.

Ultimately, I expect the best way is to generate a CHARMM system in the
usual way using something like CHARMM-GUI, although I'm not sure that this
will automate the CHARMM36 inputs for AMBER (perhaps Jason or another
ParmEd developer can comment on this?)


On Sat, Feb 18, 2017 at 9:32 PM, 吴萌 <> wrote:

> Hi,
> Brian. You could see this e-mail because I searched on the Internet for
> using CHARMM 36 force field in AMBER and I read your e-mail in AMBER
> mailing list(
> I am worhing on a membrane protein sumulation in Amber, and I want to
> apply CHARMM 36 force field to the membrane. I have searched some methods
> such as using CHAMBER module in Amber, force switch in Amber16 and so on,
> but I am still confused about how to do it. So could you share me your
> experence on using CHARMM 36 force field in AMBER, more details is really
> welcomed.
> I am looking forward to receiving your reply. Thank you in advance!
> All the best,
> Wu Meng
> Shanghai, China

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
AMBER mailing list
Received on Mon Feb 20 2017 - 08:00:03 PST
Custom Search