Is it possible to impose harmonic restraints on inter-atomic distances
during an MD run using sander? Would I have to use the NMR utilities for
that purpose (section 4 of the sander manual)? I want to perform an
umbrella sampling calculation.
Thank you for any replies,
Marios Philippopoulos
--
Marios Philippopoulos, PhD
Structural Biology and Biochemistry Programme
Hospital for Sick Children
555 University Avenue
Toronto Ontario Canada M5G 1X8
mphilip_at_sickkids.on.ca
Received on Mon Mar 06 2000 - 12:23:40 PST
