[gmx-users] POPC: Fatal error:

Dutta, Kunal mamapcr at gmail.com
Wed Apr 29 14:50:30 CEST 2020


Dear Friends,
I'm trying to learn Tutorial 2: KALP15 in DPPC
<http://www.mdtutorials.com/gmx/membrane_protein/index.html>
The FOLLOWING PROBLEM APPEARS:

"
GROMACS:      gmx grompp, version 2018.1
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /home/kunal/Documents/MD_Simulation/B2AR in POPC
Command line:
gmx grompp -f minim.mdp -c popc128a.pdb -p topol_popc.top -o popc.tpr


NOTE 1 [file minim.mdp]:
  With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
  that with the Verlet scheme, nstlist has no effect on the accuracy of
  your simulation.

Setting the LD random seed to -2044757183
Generated 837 of the 2346 non-bonded parameter combinations
Excluding 3 bonded neighbours molecule type 'POPC'
Excluding 2 bonded neighbours molecule type 'SOL'

-------------------------------------------------------
Program:     gmx grompp, version 2018.1
Source file: src/gromacs/gmxpreprocess/grompp.cpp (line 619)



*Fatal error:number of coordinates in coordinate file (popc128a.pdb,
14036)             does not match topology (topol_popc.top, 17621)*

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
"

Thank you for your kind help.
Sincerely,
Kunal

-- 
*--------------Every life is precious------------*


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