[gmx-users] Re: Preparation of the pure lipid system with charmm force field

Justin A. Lemkul jalemkul at vt.edu
Fri Oct 21 15:17:58 CEST 2011

James Starlight wrote:
> Justin,
> 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
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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