[gmx-users] OPLS-AA force field

[Jochen Hub]

 Hi,

see here for a start:

http://www.gromacs.org/Documentation/How-tos/Parameterization


Cheers,

Jochen


On 10/8/10 Oct 8,3:51 PM, lammps lammps wrote:
>
> Hi everybody,
>
> I want to use OPLS-AA force field to do simulation for dendrimer(see
> the attached files for figure and .pdb). If the pH<4.0，the tertiary
> amines on the dendrimer will be protonated, i.e. (CH2)3-N will be
> changed to (CH2)3-NH+. Now, I have two questions as follows.
>
> 1. How can I use pdb2gmx to get the .gro and .itp? It seems there are
> not the /residue./
>
> 2. I don't find the suitable force field for the N in (CH2)3-NH+, How
> can I deal with this?
>
> Any suggestion is appreciated. Thanks in advance.
>
> -- 
> wende
>


-- 
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Dr. Jochen Hub
Computational and Systems Biology
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4715056 Fax: +46-18-511755
http://xray.bmc.uu.se/~jochen/index.html
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