Hi GMX-users,
Klauda et al (J. Phys. Chem. B, 2012, 116 (1), pp 203–210) recently provided
Cholesterol parameters for Charmm FF.
Does anyone know/have a protocol or script to convert the .str file to a valid
.itp file for Charmm within GROMACS?
I understand that Dr. Spoel and colleagues (J. Am. Chem. Soc., 2012, DOI:
10.1021/ja211929h) are providing cholesterol .itp for OPLS-AA. Could that maybe
be a different starting point?
Thanks for eventual reply,
Ricardo.
---
Ricardo O. S. Soares , PhD Student.
Group of Biological Physics - Department of Physics & Chemistry
Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo.
Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo, Brazil.
Phone: +55 16 36024840.
.
.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
