Re: [gmx-users] charmm c36 lipids

Date: Fri, 1 Oct 2010 16:27:29 +0100 From: Thomas Piggot t.pig...@soton.ac.uk Subject: Re: [gmx-users] charmm c36 lipids To: Discussion list for GROMACS users gmx-users@gromacs.org Message-ID: 4ca5fde1.8050...@soton.ac.uk Content-Type: text/plain; charset=ISO-8859-1; format=flowed

[gmx-users] charmm c36 lipids

Hello Sven, Drew and gmx-users, I've gotten requests from users that want to use the c36 CHARMM lipids in GROMACS (see below). So I answer both of you and the rest of the community in this e-mail. I have a script that parses the top and par files of CHARMM force field(s). It's not the most

Re: [gmx-users] charmm c36 lipids

Hi Par, I have a working version of the CHARMM36 lipids that I converted myself, which I am fairly confident is correct. I shall check your parameters against my ones to confirm everything is the same and report back to the list. I don't see anything which would not work for your script as

Re: [gmx-users] charmm c36 lipids

Hi Tom, great do that! If there're no discrepancies and you have tested it we should probably put your version among the user contributions. Let me know how it goes! /Pär Hi Par, I have a working version of the CHARMM36 lipids that I converted myself, which I am fairly confident is

Re: [gmx-users] charmm c36 lipids

Hello, I also had the opportunity to import and test the CHARMM36 lipids with Gromacs. There is not particular issue with those lipids and I guess any script able to convert charmm27 topology and parameter files in Gromacs file should work with charmm36. Nico Hi Par, I have a working version

Re: [gmx-users] charmm c36 lipids

Hi Par, For a POPC bilayer then both your and my files produce the same tpr's (checked both with gmxcheck and gmxdump). This is pleasing as I not only scripted the conversions but did some parts by hand! I shall check the other lipids to make sure that there are no discrepancies in these.