From: Shirley Hui (shirleyhui_at_alumni.uwaterloo.ca)
Date: Sat May 22 2004 - 01:08:57 CDT
Does anyone know if psfgen is able to given a pdb file calculate which pairs of atoms are "non-bonded" (outside a certain cutoff distance).
For example, the psf file that is generated has a section that contains bonded atom pair which is useful when calculating bond stretch energy etc. For calculating van der waals the non-bonded pairs would be required for that calculation and I just wonder if psfgen is capable of performing the task of finding which are considered "non-bonded" given the pdb file.
I don't believe this is possible based on the documentation that i have read, but I thought i would confirm it.
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