NAMD Error

From: Shriya Bansal (bansals_at_uchicago.edu)
Date: Tue Jul 17 2018 - 14:45:26 CDT

Hello,

I have been attempting to minimize and equilibrate a 38A TIP4P-2005 water
box model built through CHARMM using the July 2017 TIP4P-2005 topology from
http://mackerell.umaryland.edu/charmm_ff.shtml. The minimization for 2000
steps has resulted in a trajectory file that exhibits no motion of the
molecules. When this water box is that equilibrated, the error FATAL ERROR:
Low global exclusion count! (5180 vs 5184) System unstable or
pairlistdist or cutoff too small is produced. I have also commented out the
heat up process and set the temperature to a constant value of 300K in
attempt to counter this error. Please let me know potential sources of
error within the minimization and equilibration steps.

Best,
Shriya Bansal

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