[gmx-users] Re: choice of force field -reg

Dr. Vitaly Chaban vvchaban at gmail.com
Tue May 28 18:14:42 CEST 2013

without knowing full details of your simulated system and the goals you
pose, I cannot advise anything more definite than I did before.

if I were you and my system were yours, I would start with MARTINI FF.

I wish you a success in your endeavor.

Dr. Vitaly Chaban

On Tue, May 28, 2013 at 6:11 PM, Revthi Sanker <revthi.sanker at yahoo.com>wrote:

> Dear Sir,
> Thank you so much for your reply. To be specific, my system has only four
> lipid moities- 2 cholesteryl oleates and 2 phosphotidyl cholines. But I was
> not able to get all atom paramters for these lipids from the lipid book(
> only united atom parameters were available). So I had resorted to using
> united atom for the whole system. But I am afraid if I am missing out on
> some crucial protein-drug interactions because of this united atom
> consideration.
> Kindly guide me in this regard.
> Thank you so much once again.
> Yours sincerely,
> Revathi
> M.S.Research Scholar
> Indian Institute of Technology Madras
> India

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