Hello,
I have 2 non standard molecules, one with 6 unique atom types (44 atoms total), the other one is an alkane with 2 atom types (38 atoms total). When I generate prmtop and inpcrd for the mixture of these 2 molecules, xleap (tleap) only recognized 7 distinct atom types (NTYPES = 7 in prmtop). It reports NTYPES correctly for individual molecule. I looked at the frcmod file and all atom types have different LJ potential parameters. So I wonder why the discrepancy and if it would affect the simulations at all. I'm using Amber/AmberTool 14.
Thank you
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 06 2017 - 16:30:02 PDT
