[gmx-users] question about all atoms lipid molecule structure and force field
kgp.amit at gmail.com
Thu Oct 15 05:18:53 CEST 2009
Is it really necessary for me to use Charmm FF for all atom calculations on
The reason I am asking this is because it will require me to create gromacs
compatible FF files of the Charmm FF . I did find two perl scripts which can
do probably handle that but i am wondering if the compatible FF are already
up on gromacs website somewhere.
2009/10/14 LuLanyuan <lulanyuan at msn.com>
> You can find some configurations here:
> And I think you can use Charmm FF.
> Date: Wed, 14 Oct 2009 11:29:26 -0700
> From: kgp.amit at gmail.com
> To: gmx-users at gromacs.org
> Subject: [gmx-users] question about all atoms lipid molecule structure and
> force field
> Dear all,
> I have been trying to search for an all atom DPPC sructure (including the
> missing Hydrogens of long chain hydrocarbons) and then do an all atoms md
> simulation on it. I havent yet found any such structure or any force field
> that could be used for it on the internet. Is anybody familiar with any such
> work ?
> Is there any all atom model for hydrocarbons which is incorporated in
> Gromacs? I am not 100 % sure about it.
> I want to do this to parametrize another force field which essentially uses
> all atom model.
> Thank you,
> Messenger保护盾2.0，更安全可靠的Messenger聊天！ 现在就下载！ <http://im.live.cn/safe/>
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users