[gmx-users] Re: Unkwown Keyword HILLS

[Michael Shirts]

This is a plumed error, not a gromacs error. Gromacs never handles those keywords. 

Sent from my iPhone

On Aug 14, 2013, at 1:40, Albert <mailmd2011 at gmail.com> wrote:

> Does anybody have any idea what's the problem?
> 
> I use the tutorial example and I don't know why it doesn't work.
> 
> THX
> 
> 
> On 08/13/2013 07:19 PM, Albert wrote:
>> Dear:
>> 
>> I am trying to run plumed with gromacs plugin. Here is my plumed.dat file which I defined two dihedral angels as cvs:
>> 
>> *HILLS HEIGHT 0.3 W_STRIDE 450
>> WELLTEMPERED SIMTEMP 310 BIASFACTOR 1.96
>> TORSION LIST 1 4 65 344 SIGMA 0.12
>> TORSION LIST 2 46 80 656 SIGMA 0.12
>> 
>> ENDMETA*
>> 
>> I am using plumed-1.3+gromacs-4.6.2 with command:
>> 
>> 
>> *mpirun -np 24 mdrun_mpi -s md.tpr -plumed plumed.dat -g md.log -v -x md.xtc -o md.trr -e md.edr*
>> 
>> 
>> but it failed with messages:
>> 
>> 
>> *starting mdrun 'protein'
>> 100000000 steps, 200000.0 ps.
>> !!!!! PLUMED ERROR: Line 1 Unkwown Keyword HILLS
>> 
>> !!!!! ABORTING RUN
>> !!!!! PLUMED ERROR: Line 1 Unkwown Keyword HILLS
>> 
>> !!!!! ABORTING RUN
>> --------------------------------------------------------------------------*
>> 
>> thank you very much
>> 
>> Albert
> 
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