[gmx-users] TFE-water simulation

Archana Sonawani-Jagtap ask.archana at gmail.com
Wed Jul 17 07:03:31 CEST 2013


I want to simulate helical peptide in TFE-water (1:1 vol) solvent.

1. From previous searches, I got to know that tfe.itp is present in
gmx.ff folder. Can I use this itp file by including it in my top file
generated during pdb2gmx.

2. I also got TFE-water (1:1 vol) pdb and gro pre-equilibrated system
from ATB site. I dont know if I can use either this pdb or gro file
during genbox step for -cs flag

Can anyone help me out in this regard.

Thanks in advance.

Archana Sonawani-Jagtap
Senior Research Fellow,
Biomedical Informatics Centre,
Mumbai, India.

More information about the gromacs.org_gmx-users mailing list