Hello!
I would like to introduce Lennard-Jones potentials between two different sets of atoms ((1) all HETATMS and (2) all protein atoms in a 7 A environment shell around the HETATMs).
Which commands do I have to include into the top file to do this?
Thank you in advance for your answer,
Andreas
-- ###################################################################### # Andreas Evers # # # # Research group for Drug Design & X-ray Crystallography # # Institute of Pharmaceutical Chemistry # # Philipps-University of Marburg # # Marbacher Weg 6 phone2 +49-6421-28-25072 # # D-35032 Marburg FAX: +49-6421-28-28994 # # email: Andreas.Evers@mailer.uni-marburg.de # # AG-Klebe-Home: http://www.agklebe.de # ######################################################################
Hi-
Does anyone know if MODELLER can take advantage of a multiple CPU system? If so, how to set it up?
Many thanks, Doug Kojetin
participants (2)
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Douglas Kojetin
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Evers Andreas