DimitryASuplatov wrote:
Hello,
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
charges.
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???
http://wiki.gromacs.org/index.php/Parameterization
Mark
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