From: Lurong Pan (lurong_at_uab.edu)
Date: Fri Jan 03 2014 - 09:02:13 CST
I have a question about the set of force constant in the constraintscaling and TMDk, SMDk.
Are this value apply to each atom you selected or apply to the whole selection of atoms?
For example, if I select 100 atoms or 1000 atoms in the system to be constraint in the same way (e.g. k=1kcal/mol/A2 for each atom)
the force constant should be a fixed value per atom, or has to be enlarged proportional to the size you choose?
Should I set the value to 1
or should be 100 and 1000 in the two separate cases?
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