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??? Thanks, I appreciate your time. SDA _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
