Entering edit mode
9.8 years ago
shalu.mini16
•
0
hello,
I am using gromacs to energy minimize Protein-Ligand complex. I have performed all the steps as described in tutorial but i am getting this error while running grompp :
Warning: atom name 24913 in topol.top and solv.gro does not match (CBI - OW)
Warning: atom name 24914 in topol.top and solv.gro does not match (CBH - HW1)
Warning: atom name 24915 in topol.top and solv.gro does not match (CBG - HW2)
Warning: atom name 24916 in topol.top and solv.gro does not match (CBF - OW)
Warning: atom name 24917 in topol.top and solv.gro does not match (CBE - HW1)
Warning: atom name 24918 in topol.top and solv.gro does not match (CBD - HW2)
Warning: atom name 24919 in topol.top and solv.gro does not match (CBA - OW)
Warning: atom name 24920 in topol.top and solv.gro does not match (CAX - HW1)
Warning: atom name 24921 in topol.top and solv.gro does not match (CAV - HW2)
Warning: atom name 24922 in topol.top and solv.gro does not match (CAS - OW)
Warning: atom name 24923 in topol.top and solv.gro does not match (CAP - HW1)
Warning: atom name 24924 in topol.top and solv.gro does not match (CAM - HW2)
Warning: atom name 24925 in topol.top and solv.gro does not match (O1 - OW)
Warning: atom name 24926 in topol.top and solv.gro does not match (C1 - HW1)
Warning: atom name 24927 in topol.top and solv.gro does not match (C2 - HW2)
Warning: atom name 24928 in topol.top and solv.gro does not match (O2 - OW)
Warning: atom name 24929 in topol.top and solv.gro does not match (H22 - HW1)
Warning: atom name 24930 in topol.top and solv.gro does not match (C3 - HW2)
Warning: atom name 24931 in topol.top and solv.gro does not match (O3 - OW)
Warning: atom name 24932 in topol.top and solv.gro does not match (H32 - HW1)
(more than 20 non-matching atom names)
WARNING 1 [file topol.top, line 50]:
42 non-matching atom names
atom names from topol.top will be used
atom names from solv.gro will be ignored
Removing all charge groups because cutoff-scheme=Verlet
Analysing residue names:
There are: 2583 Protein residues
There are: 1 Other residues
There are: 115662 Water residues
Analysing Protein...
Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...
Number of degrees of freedom in T-Coupling group rest is 768831.00
Calculating fourier grid dimensions for X Y Z
Using a fourier grid of 144x144x144, spacing 0.109 0.109 0.109
Estimate for the relative computational load of the PME mesh part: 0.23
This run will generate roughly 29 Mb of data
There were 2 notes
There was 1 warning
-------------------------------------------------------
Program grompp, VERSION 4.6.5
Source code file: /build/buildd/gromacs-4.6.5/src/kernel/grompp.c, line: 1910
Fatal error:
Too many warnings (1), grompp terminated.
If you are sure all warnings are harmless, use the -maxwarn option.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
please, can anyone help me with this error.