From chemistry-request:~at~:ccl.net Wed Apr  1 20:56:38 1992
Date: Wed, 1 Apr 92 18:43:08 CST
From: heller;at;lisboa.ks.uiuc.EDU (Helmut Heller)
Subject: looking for headgroup charges for PC (phosphatidyl choline)
To: chem "-at-" lisboa.ks.uiuc.EDU

Hello,

I try to simulate lipid bilayers (POPC: Palmitoyl-oleoyl-phosphatidyl  
choline) using an X-PLOR (CHARMm) like MD program. To make the simulation as  
"good" (realistic, reliable, sound, ...) as possible I am looking for good  
simulation parameters, e.g. charges for the PC headgroup atoms (extended  
atoms). 


So far I have three different charge sets (one from Groningen, two from our  
group) but none is really convincing. 


A literature search did not produce any results.

Therefore I would like to ask people who are doing MD simulations of lipids  
to share their parameter sets (preferable X-PLOR rtf and parameter files, but  
any format is welcome) with me or to point me in the direction of relevant  
literature.

Thank you very much in advance,
Servus, Helmut  (W9/DH0MAD) _________________________________________________
heller %-% at %-% lisboa.ks.uiuc.edu   "Knowledge must be gathered and cannot be given" 

FAX:   (217)244-1080                      ZEN, one of BLAKES7                

Phone: (217)244-6914,       -------------------------------------------------
Helmut Heller, University of Illinois at Urbana-Champaign, Beckman Institute
Theoretical Biophysics Group, Room 3143, MC 251
405 N. Mathews Ave., Urbana, IL 61801, U.S.A.