The Metal Center Parameter Builder is a pretty general program for making
metal parameters, and it doesn't have anything that really depends on a
particular water model. The version of the Amber20 manual that I have says
"watermodel (keyword).... ten options: tip3p, tip4p-ew, spce, opc, opc3,
..." so it may be that between your download and the current release the
option for OPC has already been added.
Dave
On Tue, Sep 8, 2020 at 9:10 AM Gustavo Seabra <gustavo.seabra.gmail.com>
wrote:
> Hi all,
>
> Would anyone have experience in this area?
>
> I appreciate any input here.
>
> Thanks,
> --
> Gustavo Seabra.
>
>
> On Thu, Sep 3, 2020 at 10:24 AM Gustavo Seabra <gustavo.seabra.gmail.com>
> wrote:
>
> > Hi,
> >
> > Is there a specific reason why OPC water is *not* supported by MCPB?
> Would
> > it be OK to change the tleap file to use OPC?
> >
> > Explanation:
> >
> > I'm preparing a system with MCPB.py and noticed that the default force
> > field now is ff19SB, which is the recommended force field for AMBER now.
> > (Amber20 Manual, page 319), while the water models available seem to be
> > only TIP3P, SPCE and TIP4PEW, with the default being TIP3P (Amber20
> manual,
> > page 320).
> >
> > However, the combination of ff19SB and TIP3P is *not* recommended, and
> the
> > recommendation now is to use the OPC model with ff19SB:
> >
> > *"Our results [19]showed that ff19SB pairs best with the more accurate
> > water model OPC [20] , and that the older TIP3P model has serious
> > limitations when used with the QM-based ff19SB. As a result, we strongly
> > recommend using ff19SB with OPC, and we recommend against use with
> TIP3P."*
> > (Amber20 Manual, page 36)
> >
> > So, I would like to know if there is any reason *not* to use OPC with
> MCPB.
> >
> > Thanks lot!
> > --
> > Gustavo Seabra.
> >
> _______________________________________________
> 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 Tue Sep 08 2020 - 07:00:02 PDT
