Re: [AMBER] Zeolite simulations

From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Fri, 25 Jan 2019 11:34:30 -0500

Hi Jubilant,

Dave is right. Antechamber can not do that.

Adding that functionality to antechamber will take a lot of efforts — the person needs to be an expert of both GAFF and INTERFACE FF, knowing well about the atom types inside these two force fields, and may need to do a number of additional researches as well.

Pengfei

> On Jan 25, 2019, at 10:59 AM, David A Case <david.case.rutgers.edu> wrote:
>
> On Sat, Jan 19, 2019, Sundar wrote:
>
>> Is there way to make Antechamber identify parameters from INTERFACE FF
>> parameters in addition to protein, DNA.
>
> No. Antechamber basically uses the GAFF force field, designed for most
> organic molecules (not including boron!). It does not know about the
> INTERFACE FF.
>
> ....dac
>
>
> _______________________________________________
> 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 Fri Jan 25 2019 - 09:00:03 PST
Custom Search