[gmx-users] Convert drug Charmm topology to Gromacs

Jianguo Li ljggmx at yahoo.com.sg
Wed Aug 24 16:57:44 CEST 2011


The .str file contains the information of atomtype, bonds and improper 
dihedrals, so it is eneough to write a .rtp file. Then using pdb2gmx to generate 
the itp file. 

And you also need to add the missing parameters from CgenFF into the itp 
parameter files based on chapter 5, as Justin suggested.

best regards,

From: Steven Neumann <s.neumann08 at gmail.com>
To: gmx-users at gromacs.org
Sent: Wednesday, 24 August 2011 20:26:13
Subject: [gmx-users] Convert drug Charmm topology to Gromacs

Dear Gromacs Users,
I have generated topology file for CHARMM ff using online server for my small 
molecule (I obtained .str file). How can I convert it into the Gromacs topology 
file (.itp)?
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