On 10/10/12 11:11 PM, Elie M wrote:
Ok. This means that I have to form the .n2t file for the CHARMM field as it is
required by x2top. For the OPLSAA field the format was:
"C opls_157 0.000 12.011 4 H 0.108 H 0.108 H 0.108 C 0.150C
opls_158 0.000 12.011 4 H 0.108 H 0.108 C 0.150 C
0.150............"
How does this become in CHARMM? Shall we keep the atom names and change the
oplsaa into atom types like CE1, CD,.....and keep the rest fixed?
The charges will be different and perhaps the bond lengths will be different.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
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
