[gmx-users] OPLS added parameters

[Justin Lemkul]

On 1/25/14, 11:43 AM, Andres Ortega wrote:
> Hi, Dear Gromacs Users
>
> I have a little doubt, is about opls parameters
>
> here http://virtualchemistry.org/gmld.php
>
> there are some opls topologies, and when i checked it there is a oplsff.itp,
> with some interaction added
> and check Gromacs 4.6.5 and there are not included, it is necessary to add
> this interaction ¿?,
>

If an .itp file is provided that has those extra parameters, you just #include 
the .itp file - that's what they're for.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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