[gmx-users] Anybody using Silica InterfaceFF on Gromacs?

[David van der Spoel]

On 28/06/17 20:22, Alex wrote:
> This community is mostly focused on other things. If you have solid
> silica under a non-native (to Gromacs) forcefield and all the bonded
> parameters have been copied correctly, there may be issues with your
> partial charges, LJ parameters, and mixing rules. Also make sure your
> original forcefield uses the same approach to neighbor searching as
> Gromacs does. Also to my knowledge, very few solid-state potentials use
> the childish 1-4 pair interaction.
>
He he, childish :)

Anyway you may in addition check the number of exclusions set in your 
topology.
> Alex
>
> On 6/28/2017 11:49 AM, Diez Fernandez, Amanda wrote:
>> Hi,
>> I converted the InterfaceFF silica parameters to use in Gromacs (and
>> to be compatible with the AMBER forcefield) and have gotten some
>> problems, namely I am getting a slightly bigger equilibrium bond
>> length than I should.
>> I was wondering if there were other Gromacs users out there that have
>> used InterfaceFF silica parameters in Gromacs.
>>
>> Many thanks,
>> Amanda
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se