[gmx-users] Charmm27 ff for membrane protein simulation

Justin A. Lemkul jalemkul at vt.edu
Tue Oct 18 20:45:55 CEST 2011

James Starlight wrote:
> Greetings!
> Recently I've found that Charmm27 ff is widely used for the simulation 
> of the membrane proteins. I've tried to work with pure DPPC bilayer in  
> pdb2grx and obtain that charm27 ff included in the Gromacs is lack for 
> the parametries for the lipids.
> Could you tell me where I could obtain those parametries ( and tutorial 
> of how it might be included in processing of lipids) or full functional 
> charmm27 ff that already has pre-built those parametries?

Most of the common lipids are already present in lipids.rtp in charmm27.ff in 
Gromacs 4.5.x; if you are looking for lipids not present there, please be more 
specific as to what you need.

The only membrane protein tutorial to my knowledge is my own.  Dealing with 
CHARMM should be significantly easier, however, as no modification of the force 
field is necessary.  Run pdb2gmx on a single lipid molecule, convert the .top to 
.itp (see the wiki) and #include it in the .top for your protein, just like in 
my tutorial.


> Thank you for help
> James


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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