[gmx-users] il -simulation -reg

[Justin Lemkul]

On 6/5/15 3:05 AM, Uma Devi wrote:
> Dear users,
> i am working in the ionic liquids simulation. i am having both anion and
> cation itp file. i have two query reagrding the simulation.
> 1. how did the two itp file be combined?

Why would you need to?  Typically, an .itp defines a single [moleculetype] so it 
seems most intuitive to have one .itp per species.

> 2. how to create the force filed itp files for this molecules?
>

As far as format, start with Chapter 5 of the manual.  As for the 
parametrization itself, that requires proper study of the literature on this topic.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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