[gmx-users] Using R.E.D. charges with OPLS AA
genesup at gmail.com
Wed Mar 25 18:27:26 CET 2009
I need to simulate a protein with deprotonated Tyr (HH hydrogen should
be off). I used R.E.D. approach with PCGAMESS and RESP to calculate the
1/ The problem is that to my understanding RESP charges apply to AMBER
only. Am I correct?
2/ Can I use R.E.D. charges with OPLS AA?
3/ If not how can I recalculate them to fit the OPLS AA?
4/ Any Tyr-Deprot topology already available???
Thanks, I appreciate your time.
More information about the gromacs.org_gmx-users