Re: Force field design

From: Gianluca Interlandi (
Date: Tue Jul 15 2014 - 22:32:35 CDT

If you are familiar with the CHARMM program, a good resource is:

But for that, of course, you would need very good knowledge of the CHARMM
program (you might even have to even obtain a copy of it which is not


On Tue, 15 Jul 2014, Abhishek TYAGI wrote:

> I want to run MD, but unfortunately I do not have the reasonable force field for this molecule.
> Now what I tried following approaches to get force field:
> 1. I tried CGenFF and got a *.str file but the data in the file is different from my input file i.e. mol2 file, the pdb format is different from the *.str file.
> 2. I tried to get force field from swissparam website and received the different file as *.par, *.top file, I tried MD on this field it runs successful, but the question is that is this correct approach?
> 3. I tried parameter tool available in VMD too I got some output from it too, but I am not able to connect all the information.
> Any guess what to do to get accurate force field parameter for the molecule

Gianluca Interlandi, PhD
                     +1 (206) 685 4435

Research Assistant Professor at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.

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