[gmx-users] RE[2]: Dealing with residues not in the topology database

Vitaly Chaban vvchaban at gmail.com
Thu Jun 26 15:39:52 CEST 2008

>  have read of previous
>>> posts, creating a new *.itp file is rather complicated and not
>>> recommended for new users.

It's not so difficult as you can think after the first look :)
See the .itp files for water, methanol, DMSO, etc in your gromacs
directory (/tops) for reference.

Also, tutorial for the syntax of .itp files as you were already advised.

Good luck.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svobody sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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