On Mon, Nov 30, 2020, Женя Елизарова wrote:
>
>I tried different force fields for protein. It occured that the problem (an
>error "cpubuffer..") was with ff19SB force field. Calculations with another
>types of force fields (14,99) are more stable. Does it mean that i can't
>use that force field? Or maybe you know how to fix it?
One thing worth trying: get you system well-equilibrated with ff14SB,
then switch prmtop files to one for ff19SB, and continue the simulation
after (potential) bad interactions have been removed. It would be of
interest to know if the ff19SB-related problems still show up.
....regards...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 04 2020 - 08:30:04 PST
