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--- ------------------------------------------ dr. sc. Antonija Tomić LBPMM, Institut Ruđer Bošković Bijenička cesta 54, 10000 Zagreb, Croatia Dana 14.11.2017 21:43, Pengfei Li je napisao(la): > Hi Antonija, > > There is a variable “chgfix_resids” in MCPB.py can help. You can check > the AMBER manual Page 297 (http://ambermd.org/doc12/Amber17.pdf > <http://ambermd.org/doc12/Amber17.pdf>). > > Kind regards, > Pengfei > >> On Nov 14, 2017, at 10:22 AM, Antonija Tomić <Antonija.Tomic.irb.hr> >> wrote: >> >> Dear Amber Community, >> >> I am using MCPB.py program to generate parameters for the zinc ion >> coordinated by two His, Glu and water. I was wondering is there a way >> to >> restrain partial charges on the water molecule during the RESP charge >> fitting procedure to the values found in AMBER ff? Reason is that I >> would like to apply hybrid bonded-nonbonded model for the zinc ion >> (bonded parameters for amino acids coordinating the zinc ion and >> nonbonded ones for other (water) ligands). >> >> All best, >> Antonija >> >> >> >> _______________________________________________ >> AMBER mailing list >> AMBER.ambermd.org >> http://lists.ambermd.org/mailman/listinfo/amber > > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Tue Nov 14 2017 - 23:30:02 PST