[gmx-users] Using R.E.D. charges with OPLS AA

DimitryASuplatov 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.

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