Re: [AMBER] Force field ff99SB*-ILDN request

From: David A Case <>
Date: Sun, 14 Sep 2014 19:46:57 -0400

On Sat, Sep 13, 2014, Thomas Evangelidis wrote:

[Mentions force fields he would like to try, including
ff99sb*, ff03*, ff99sb*-ILDN, charmm22*, ff03w+TIP4P/2005]

> Unfortunately, I do not have the time, neither
> the technical support to port myself these force fields into AMBER.

It can be tricky to get everything correct. The 2009 Best/Hummer
modifications involve only corrections to the psi angle, but you have to
make sure that they are not applied to glycine or proline. I'm not sure
that this can be done inside tleap without making some new atom types that
are specific to GLY and PRO. This might be a place where a ParmEd script
could be of real use.

If users have files that enable these force field modifications, we can
certainly add them to the distribution, or post them on the web site. But I
also second Carlos' comments about ff14SB, and that there is no single "best"
force fields.


AMBER mailing list
Received on Sun Sep 14 2014 - 17:00:02 PDT
Custom Search