[gmx-users] News on MM/PBSA and Gromacs ?
baaden at smplinux.de
Fri Jun 27 09:34:01 CEST 2003
I asked a similar question a while ago, but maybe things have changed
in the meantime. So ..
.. I wonder whether anybody has tried/used/checked an MM/PBSA or MM/GBSA
approach using MM energies from Gromacs trajectory snapshots. There comes
a MM/PBSA script with amber, which it should not be too difficult to adapt,
but as I am new to this field, I fear to make some stupid error or miss
Anybody who is/was working on this or has tried it ?
There is also the possibility of using Gromacs trajectory snapshots and
injecting them into the amber MM/PBSA script using sander to calculate the
Any comments on this approach ?
Thank you very much in advance,
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
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