problem about pairlistdistance...

From: hl332_at_drexel.edu
Date: Tue Apr 10 2007 - 11:24:15 CDT

Hi All,
    In my NVE simulation log file, i am getting some warnings about pairlistdistance parameter as:
info:Pairlistdist is too small for 20 patches during timestep 100000

 I looked through namd users guide and tutorial which tells it can be due to small pairlistdist or long cycle. My parameters are as follows:

cutoff 12
switchdist 10
pairlistdist 16
steprspercycle 10

As far as i know ~"4A" is enough cushion between cutoff and pairlistdist to account for all pairs. Before I had set it to 14 but increased to 16. Still, these info:(warnings) haven't stopped. I tried changing cycle which didnt help either.

If someone has more experience in playing around with them, Please advise.

Thanks
Harish
-------------------------------------------------
Harish Vashisth (Ph.D Candidate)
CAT-361,Chemical & Biological Engg.
Drexel University, Philadelphia, PA
office: 215-895-5823

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