Our research group is mainly interested in deuterium NMR of lipid membrane
systems. However, our current research involves studies of helical
peptides involved in transmembrane conduction using NMR as the principle
tool of investigation. We have been considering doing molecular dynamics
simulations of lipid-peptide systems as a complement to our current
research. I have read several articles where people use X-plor for the
molecular dynamics simulations of systems similar to those which we are
interested. Does CNS still employ CHARMM force field parameter files as
did the X-plor software? If so, CNS may be the route I will follow. I
know that CHARMM has a special lipid parameter set for simulation of
bilayer systems.
Thanks,
David Goodyear
On Fri, 2 Mar 2001, Robert Campbell wrote:
> Hi David,
>> On Mar 02, 2001 at 14:34:25 you wrote:
> >
> > Thanks for the info. I have tried http://atb.csb.yale.edu/xplor/ but the
> > online webform gives and error during submission. However I will look at
> > the other link....
>> If you have further trouble or you really would prefer to have x-plor
> rather than CNS, I could make up a tar file of our installation of X-plor
> version 3.851 if you need it. Most people here have switched to CNS due
> to its increased power for solving and refining crystal structures, but
> if you are planning to use it for something else, I suppose you might
> have a reason to prefer X-plor. They are similar in operation.
>> Cheers,
> Robert
> --
> Robert L. Campbell, Ph.D. http://biophysics.med.jhmi.edu/rlc> Research Specialist/X-ray Lab Manager
> HHMI/Dept. of Biophysics & Biophysical Chem., The Johns Hopkins University
> PGP Fingerprint: 9B49 3D3F A489 05DC B35C 8E33 F238 A8F5 F635 C0E2
>
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