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