Sarath Kumar Baskaran
bskumar.tech at gmail.com
Wed Jul 16 07:43:36 CEST 2014
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
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
*B. Sarath Kumar,*
*Centre for Biotechnology,*
*Anna University, Chennai-25.*
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