[modeller_usage] dynamic restraints

Thomas Duncan

12 Apr 2004 12 Apr '04

2:29 p.m.

I'd like to confirm the default and options for dynamic restraints.

I believe the default is set, under the OPTIMIZE command, as DYNAMIC_SPHERE = on (all others off) and that this means that only soft-sphere overlap restraints are generated.

Are all the other DYNAMIC_ options available (LENNARD, COULOMB, MODELLER, ACCESS) and, specifically, what type of nonbonded restraints are included if DYNAMIC_MODELLER is turned on?

Thanks,

Tom Duncan

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