[gmx-users] POPC membrane simulation (popc.itp)
lopezmai at gmail.com
Sat Mar 17 21:53:32 CET 2007
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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