search

Valdes-Tresanco-MS / gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/
GNU General Public License v3.0
211 stars 64 forks source link

Unknown variable rgbmax in &gb #324

Closed wangshuai-simulation closed 10 months ago

wangshuai-simulation commented 1 year ago

When i want to calculate MMGBSA with rgbmax=10.0, i got an error: InputError: Unknown variable rgbmax in &gb. i dont know why i can't use rgbmax in &gb. Here are the outputs below:


[INFO   ] Starting gmx_MMPBSA v1.5.7
[INFO   ] Command-line
  mpirun -np 20 gmx_MMPBSA MPI -O -i mmgbsa.in -ct ../gmx_MMPBSA/md350K-1-50-60ns-pbcwhole-nosolv-noAU.xtc -cs ../md350KnoDPOSRES-nosolv-noAU.tpr -cp ../topol.top -ci ../gmx_MMPBSA/index.ndx -cg 15 1 -cr ../gmx_MMPBSA/0ps-nosolv-noAU-test.pdb -o FINAL_RESULTS_MMGBSA.dat -eo FINAL_RESULTS_MMGBSA.csv -do FINAL_DECOMP_MMGBSA.dat -deo FINAL_DECOMP_MMGBSA.csv
InputError: Unknown variable rgbmax in &gb
  Enter `gmx_MMPBSA --help` for help
wangshuai-simulation commented 1 year ago

mmpbsa.in file is here mmgbsa.in.txt Thanks a lot if anyone can help me !

Valdes-Tresanco-MS commented 1 year ago

I don't remember why we do not include this variable in the gb namelist. We will include it as soon as possible