Hi everybody:
I am using the MM-GBS method to do energy decomposition based on a
single trajectory. when the out files have been generated, some errors
displayed:
=>> Reordering files
Final order:
1. w_com.all.out: 1 - 499
2. w_rec.all.out: 1 - 245 491 - 499
3. w_lig.all.out: 246 - 490
=>> Reading files
Reading w_com.all.out
Reading w_rec.all.out
Checking CALC
Missing BELE for MM in 1 (residue 246)
Here the residue 1 is the first residue of ligand, (corresponding to the
number 246). When I checked thw out files of com,receptor and ligand , the
TDC,SDC and BDC values exit for all residues
Why missing the BELE for MM in 1(residue246) ?
Thank you very much
Sincerely
Na Zhang
> --
> Na Zhang
> Chemistry Department
> Zhejiang University PRC
> xbcdnana.gmail.com
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Received on Wed Aug 01 2007 - 06:07:14 PDT
