hi, Folks.
I did some MM_PBSA analysis with my dynamic traj.
But it paused with the following error message : " PB Warning in epsbnd(): No neighbor found for boundary grids total: 61
"
parameters used in mm_pbsa.in are
"
PROC 2
REFE 0
INDI 1.0
EXDI 80.0
SCALE 3
LINIT 3000
PRBRAD 1.4
"
I found out that this error message comes from pb_exmol.f ,but I don't know what it really means ?
And how can I fixed it .
By the way ,my system is very large , the protein contains about 16000 atoms .
but some parameters were already changed according to my protein ,(such as MAXMUM NUMBER OF ATOMS )
Thank you very much for your sincerely help.
Best wished ,
Yours ,
Changge Ji
jcg.itcc.nju.edu.cn
2006-10-05
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Received on Sun Oct 08 2006 - 06:07:16 PDT
