Re: [AMBER] problem in creating .mol2 and .frcmod files

From: Jason Swails <>
Date: Mon, 7 Oct 2013 10:40:27 -0400

On Mon, Oct 7, 2013 at 9:48 AM, Vijayalaxmi Sahoo <>wrote:

> I am working in CentOs release 6.4. I tried creating .mol2 and .frcmod
> files for bmim molecule from the commands given in the antechamber 1.27(
> AMBER tutorials) but the data(charges) which i got is not at all matching
> with those given in the tutorial. The charges for .mol2 file i got are
> different from those in tutorial and for .frcmod files the number of
> impropers are different.

Which tutorial is this? Are you running the exact same commands on the
exact same input files as the tutorial?

We need many more details before we can start to offer constructive help.

All the best,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Mon Oct 07 2013 - 08:00:05 PDT
Custom Search