And the individual molecules do not have a type in common?
Bill
On 7/6/17 4:28 PM, Quynh Vo wrote:
> 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
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 06 2017 - 17:30:03 PDT
