[AMBER] mmpbsa amber error while running decomp

From: Sucharita Dey <csisd.nus.edu.sg>
Date: Mon, 1 Sep 2014 05:52:26 +0000

   Hello All,
   I am getting this error while running gb and decomp using Amber12 SANDER.
   gb ran successfully in separate. But when try to run decomp with the same
   set of top files it is giving this error :
   mmpbsa amber error failed with prmtop com.top!
   But I checked it prepared some files like _MMPBSA_gb_decomp_com.mdin,
   _MMPBSA_dummycomplex.inpcrd, _MMPBSA_complex.mdcrd.0, (the same for ligand
   and receptor)_MMPBSA_normal_traj_cpptraj.out, _MMPBSA_restrt.0,
   I checked the file _MMPBSA_complex_gb.mdout.0 ,it started writing and
   stopped abruptly after "minimizing coord set # 60"
   Here is my mmpbsa.in:
   MMPBSA.py input file for running GB in serial
      startframe=1, endframe=12500, interval=50,
   #receptor_mask=:89-180, ligand_mask=:1-88, (required for ALA scan)
      igb=5, saltcon=0.1,
   Please help.
   Sucharita Dey,PhD, Research Fellow, Cancer Science Institute of Singapore,
   National University of Singapore. 14, Medical Drive, #12-01, Singapore
   117599. Tel: (65) 90355220, email: csisd.nus.edu.sg

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Received on Sun Aug 31 2014 - 23:00:02 PDT
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