AMBER Archive (2008)

Subject: AMBER: PBCAL in MM_PBSA

From: Thomas Leonard (thomasj_at_bii.a-star.edu.sg)
Date: Mon Aug 11 2008 - 03:12:51 CDT

Hi,

I am calculating PBCALC for a protein-protein and protein-small molecule
sets.
My inputs are fine for protein-protein. but it is not working for small
molecules.

 Calculating energy / entropy contributions
    Calc contrib for ../01_gensnap/wtmol_com.crd.1
        Calc MM/GB/SAS
        Generate PDB
        Center PDB
        Calc PBSA
        /usr/local/amber/exe/pbsa -O -i pbsa.in -o pbsa_com.1.out -c
../01_gensnap/wtmol_com.crd.1 -p ../wtmol.top not successful

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