[gmx-users] TFE-water simulation

[Archana Sonawani-Jagtap]

HI,

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.

Regards,
Archana Sonawani-Jagtap
Senior Research Fellow,
Biomedical Informatics Centre,
NIRRH (ICMR), Parel
Mumbai, India.
9960791339