[gmx-users] question about all atoms lipid molecule structure and force field

Amit Choubey kgp.amit at gmail.com
Thu Oct 15 05:18:53 CEST 2009

Thank you,
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>

>  Hi,
> You can find some configurations here:
> http://persweb.wabash.edu/facstaff/fellers/
> And I think you can use Charmm FF.
> Lanyuan
> ------------------------------
> 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,
> Amit
> ------------------------------
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