[gmx-users] POPC membrane simulation (popc.itp)

maite lopez lopezmai at gmail.com
Sat Mar 17 21:53:32 CET 2007

Hi all:

I ´m working on membrane peptides simulation under lipid (POPC, from
Peter Tieleman group site) and i want to do a popc.itp file using
ffG53a5 force field.  Some days ago i was working with dppc membranes
and i took  one lipid and run it through pdb2gmx,
 using my favourite force field and include the dppc.itp file in my
.top file, but   i know that the topology of popc lipid isn´t  in the
database of gromacs.
I ´ve obtained the popc.itp (one lipid) of the PRODRG server, but the
conformation is bad, i note that when i visualize it in VMD and i
analyze some parameters. Also the atom types are different.

I think i can to converter the dppc.itp file in popc.itp file, but i
don´t know what to do.
Should i take the topology of dppc lipid and modified it including
some atoms of the oleoil chain of the popc lipid (CA1 y CA2 atoms)?
Can i find the parameters of the similar bounds of the last atoms and
include it in the dppc.itp file?

Could anybody help me?

Thank you for your time


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