Dear all,
I posted the similar question several days ago, I got the answer that I can add some information in frcmod or dat file such as the following example.
CJ-CG-CJ-CJ 1 -0.04 0.0 -3 SCEE=1.0 SCNB=1.0
1 -0.68 0.0 -2 SCEE=1.0 SCNB=1.0
1 -0.21 0.0 1 SCEE=1.0 SCNB=1.0
But when I set up the parameter, I cannot find difference among the output files, even I set SCEE=10 and SCNB=10. Did I made something wrong? I did not set the SCEE and SCNB in the input files.
Additionally, my water box diffused, I don't know why. I have set up the ntd=1 and added some PBC information in inpcrd file. Does anyone can give me a input file sample for a PBC system?
Sincerely,
Xiaoquan Sun.
2013-08-19
egeh00
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Received on Mon Aug 19 2013 - 21:00:02 PDT
