[gmx-users] Re: OPLS-AA/L force field
olymacfoogal at gmail.com
Thu May 20 14:34:25 CEST 2010
*If you are familiar to ambertools (tleap mainly), so you can create your
molecule there, save the amber parameters and use acpype to convert from
amber to gromacs format.
*Thanks Alan, I use tleap and then amb2gmx.pl. It works great, the only
problem is the NAc groups aren't restrained properly so have to manually
edit them in. I'll have to do some reading about acpype...
On 20 May 2010 13:28, Alan <alanwilter at gmail.com> wrote:
> Dear Oliver,
> On Thu, May 20, 2010 at 13:21, <gmx-users-request at gromacs.org> wrote:
>> I'm using GLYCAM06, so it involves a bit more effort to generate a .top
>> .gro file than just using pdb2gmx but I thought I'd leave it out as I just
>> wanted to explain the method I use to include it. Apologies for the
> If you are familiar to ambertools (tleap mainly), so you can create your
> molecule there, save the amber parameters and use acpype to convert from
> amber to gromacs format.
> Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
> Department of Biochemistry, University of Cambridge.
> 80 Tennis Court Road, Cambridge CB2 1GA, UK.
> >>http://www.bio.cam.ac.uk/~awd28 <http://www.bio.cam.ac.uk/%7Eawd28><<
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