[gmx-users] PRODRG

Sarath Kumar Baskaran bskumar.tech at gmail.com
Wed Jul 16 07:43:36 CEST 2014

Dear all,

I was using PRODRG for my protein ligand Simulations,
Later, I came across the issues of PRODRG topologies on atom charges, and i
have been tryiing to correct these problems.
I couldnt use ATB since it gives topopology only for GROMOS96 53a5 and 53a6
force field
whereas i need for GROMOS96 43a1.
There is a program - ITP Adjuster, an utiltity to correct these charges.

Journal of Chemistry
​ - ​
Volume 2013 (2013), Article ID 803151, 6 pages
ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology
Files Generated by the PRODRG Server.

*​*Is it wise to use this program
​ to correct the PRODRG output​
And how to validate my topology files,​
Please Help me.​
Thanks in advance


 *Yours Sincerely,*

*B. Sarath Kumar,*
*PhD Student**,*
*Centre for Biotechnology,*
*Anna University, Chennai-25.*

More information about the gromacs.org_gmx-users mailing list