[gmx-users] Re: Preparation of the pure lipid system with charmm force field
jmsstarlight at gmail.com
Fri Oct 21 15:23:02 CEST 2011
So I should to use topol.top obtained for 1 lipid as the lipid.itp for the
sustem contained of the same lipids, shouldnt I?
2011/10/21 Justin A. Lemkul <jalemkul at vt.edu>
> James Starlight wrote:
>> In that way there was only one point wich was not understood for me
>> In charmm I already have lipids.rtp with the parametries for my lipids.
>> Also I have a single molecule of my lipid.
>> How via pdb2gmx I could create parametrised itp file except of posre.itp ?
> If you don't need posre.itp, don't use it. What you really need is the
> topology for the lipid, which pdb2gmx will write for you, provided the input
> is syntactically correct and in agreement with the .rtp file.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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