Re: [votca] how to set "min" and "max" value in settings.xml

2017-08-14 14:28 GMT-06:00 J. Li : > Dear all, > > I am new in VOTCA-csg, and trying to read tutorial. When I reading the > settings.xml file, I couldnot understand the way how one decide the values > for "max" and "min" for bonded and/or nonbonded interaction potentials. >

Re: [votca] I don't understand this error when I trying to use csg_inverse

2017-08-16 4:09 GMT-06:00 J. Li : > Hello all, > > I got error when trying to use csg_inverse in votca-csg. The error is > following: > > # > # ERROR: > # > # run_gromacs.sh: trajectory type (cg.inverse.gromacs.traj) is 'xtc', but > nstxtcout is 0 in grompp.mdp. Please check

[votca] how to set "min" and "max" value in settings.xml

Dear all, I am new in VOTCA-csg, and trying to read tutorial. When I reading the settings.xml file, I couldnot understand the way how one decide the values for "max" and "min" for bonded and/or nonbonded interaction potentials. Following is an example of settings.xml file grid

[votca] I don't understand this error when I trying to use csg_inverse

Hello all, I got error when trying to use csg_inverse in votca-csg. The error is following: # # ERROR: # # run_gromacs.sh: