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HITS-MCM / gromacs-ramd

Random Acceleration Molecular Dynamics in GROMACS
GNU Lesser General Public License v2.1
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"Unknown left-hand 'ramd-force' .... in parameter file" #34

Closed wenchangzhou-qtx closed 1 year ago

wenchangzhou-qtx commented 1 year ago

Hey,

I recently cloned the ramd code and tried to run through the tutorial (https://kbbox.h-its.org/toolbox/tutorials/estimation-of-relative-residence-times-of-protein-ligand-complexes-using-random-acceleration-molecular-dynamics-ramd-implementation-in-gromacs/), but when I generate the grompp file for the ramd run, I got the following error. I checked and seems this is because the mdp file has extra characters that cannot be understood, so I tried to convert them to text file but still I got the following error, 

WARNING 1 [file gromacs_ramd.mdp, line 60]:
  Unknown left-hand 'ramd-force' in parameter file

WARNING 2 [file gromacs_ramd.mdp, line 60]:
  Unknown left-hand 'ramd-r-min-dist' in parameter file

WARNING 3 [file gromacs_ramd.mdp, line 60]:
  Unknown left-hand 'ramd-max-dist' in parameter file

WARNING 4 [file gromacs_ramd.mdp, line 60]:
  Unknown left-hand 'ramd-receptor' in parameter file

WARNING 5 [file gromacs_ramd.mdp, line 60]:
  Unknown left-hand 'ramd-ligand' in parameter file
wenchangzhou-qtx commented 1 year ago

scratch it, I just updated using the latest mdp file and it's working now!