[gmx-users] Using R.E.D. charges with OPLS AA
Mark.Abraham at anu.edu.au
Wed Mar 25 21:47:25 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???
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