[gmx-users] News on implicit solvent implementation(s) ?
baaden at smplinux.de
Sat Jun 28 11:22:01 CEST 2003
thanks a lot for these very encouraging news and for the continuing efforts on
>> Gromacs4 isn't really suitable for testing right now, since things are
>> still undergoing major changes, but yes - I have GB loops, and they
>> will be _extremely fast_.
How did you do it ? I mean is there a similar thing like mkinl for GB ?
Or is it intermixed with the inner loops ?
>> The main work remaining to be done for GB is parameterizing all force
>> fields, and we have to decide the two best methods for updating the
>> radii (it will probably be ACE in addition to Still).
OK. How about using the amber forcefield, for which there is a GB
parametrization and a (not yet official or thoroughly tested ?) implementation
in Gromacs ?
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:baaden at smplinux.de - http://www.marc-baaden.de
FAX: +49 697912 39550 - Tel: +33 15841 5176 ou +33 609 843217
More information about the gromacs.org_gmx-users