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GunnerLab / Stable-MCCE

Stable version of MCCE.
MIT License
8 stars 14 forks source link

ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp #272

Open hatem-amer opened 6 months ago

hatem-amer commented 6 months ago

Step 3. Compute energy lookup table Load step 2 output file step2_out.pdb... Done

Reporting non integer conformer charge ... Passed, no non-integer charges Done

Creating connectivity table... Done

Preparing DelPhi runs at epsilon 4.00 ... 3 focusing runs required for this protein. Done

Computing pairwise from conformer 1 to 365 of 365 total conformers see progress.log for progress... Done

Computing RXN from conformer 1 to 365 of 365 total conformers see progress.log for progress... ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp

CatChenal commented 6 months ago

Not sure whether @hatem-amer is a legitimate GH account; looks very much bot-like...