how to select group numbers while running binding energy calculations

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Deep Bhattacharya

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Aug 12, 2016, 2:27:11 PM8/12/16
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I am trying to run calculation of binding energies using the parellel computing script
This is the script that I have written 
#!/bin/sh
#SBATCH --ntasks=16
#SBATCH --time=168:00:00
#SBATCH --mem-per-cpu=1024
#SBATCH --error=job.%J.err
#SBATCH --output=job.%J.out
module load compiler/gcc/4.8 openmpi/1.6 gromacs/4.6
export PATH=$WORK/apbs/bin:$WORK/deep1991/g_mmpbsa_p/bin:$PATH
export APBS="mpirun -np $SLURM_NTASKS apbs"
g_mmpbsa -f md.xtc -s md.tpr -i mmpbsa.mdp -n index.ndx -nomme -pbsa -decomp -pol polar.xvg -pcon contrib_pol.dat

But i am unable to select the group number and i get this error message
ERROR 1 [file mmpbsa.mdp, line 130]:
Invalid enum 'sp14' for variable srfm, using 'spl2'
Next time use one of: 'spl2' 'spl4' 'mol' 'smol'

Reading file md.tpr, VERSION 4.6.5 (double precision)
Reading file md.tpr, VERSION 4.6.5 (double precision)
Group 0 ( System) has 45196 elements
Group 1 ( Protein) has 1501 elements
Group 2 ( Protein-H) has 1164 elements
Group 3 ( C-alpha) has 149 elements
Group 4 ( Backbone) has 447 elements
Group 5 ( MainChain) has 597 elements
Group 6 ( MainChain+Cb) has 737 elements
Group 7 ( MainChain+H) has 741 elements
Group 8 ( SideChain) has 760 elements
Group 9 ( SideChain-H) has 567 elements
Group 10 ( Prot-Masses) has 1501 elements
Group 11 ( non-Protein) has 43695 elements
Group 12 ( Other) has 80 elements
Group 13 ( 4O4K) has 80 elements
Group 14 ( NA) has 4 elements
Group 15 ( Water) has 43611 elements
Group 16 ( SOL) has 43611 elements
Group 17 ( non-Water) has 1585 elements
Group 18 ( Ion) has 4 elements
Group 19 ( 4O4K) has 80 elements
Group 20 ( NA) has 4 elements
Group 21 ( Water_and_ions) has 43615 elements
Group 22 ( Protein_4O4K) has 1581 elements
Select a group: 
-------------------------------------------------------
Program g_mmpbsa, VERSION 4.6.7
Source code file: /home/rajendra/software/gromacs_source/gromacs-4.6.7/src/gmxlib/index.c, line: 1192

Fatal error:
Cannot read from input
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

Thanx for Using GROMACS - Have a Nice Day

Could you please help me solve this issue?

Sincerely,

Deep S Bhattacharya

Graduate Research Assistant

Mohs Biomedical Imaging & Nanotechnology Group

Pharmaceutical Sciences
cid:image001.jpg@01D06AFA.CD9BEA60

University of Nebraska Medical Center

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Aug 16, 2016, 6:46:37 AM8/16/16
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