Re: [votca] warning

2016-08-29 15:19 GMT-06:00 Chang Woon Jang : > Dear Christoph, > >Can I run ibi without dihedrals? Actually, I do not need dihedral > potentials even though CG molecules have dihedrals. Or, any suggestions for > debugging the dihedrals. Actually, the warning signs

Re: [votca] warning

Dear Christoph, Can I run ibi without dihedrals? Actually, I do not need dihedral potentials even though CG molecules have dihedrals. Or, any suggestions for debugging the dihedrals. Actually, the warning signs disappeared but I have still the same Fatal error. Thank you. Best regards,

Re: [votca] how to convert dihedral potential from csg_boltzmann to gromacs potential

2016-08-29 14:37 GMT-06:00 Chang Woon Jang : > Dear Christoph, > > > What I have used is the following command with the options.xml file. > > > > > > dihedral > 0.285 > 0.615 > 0.001 > > > > 1e8 > 3.14 > 0.001 > >

Re: [votca] how to convert dihedral potential from csg_boltzmann to gromacs potential

Dear Christoph, What I have used is the following command with the options.xml file. dihedral 0.285 0.615 0.001 1e8 3.14 0.001 csg_call --options options.xml --ia-type bond --ia-name dihedral convert_potential gromacs

Re: [votca] warning

2016-08-29 13:32 GMT-06:00 Chang Woon Jang : > Dear Votca Users, > >I have four dihedral distributions directly from csg_boltzmann. However, > only one dihedral distribution gives waning sign during IBI run as follows. > > WARNING: For the 359 non-zero entries for

[votca] how to convert dihedral potential from csg_boltzmann to gromacs potential

Dear Votca Users, Dihedral potential obtained from is range -3.14 to 3.14. I would like to convert it to gromacs format using csg_call. How do I make options.xml file? When I use the following xml file, it only produce from 0 to 3.14 not -3.14. bond 0.285 0.615

[votca] warning

Dear Votca Users, I have four dihedral distributions directly from csg_boltzmann. However, only one dihedral distribution gives waning sign during IBI run as follows. WARNING: For the 359 non-zero entries for table 0 in table_d1.xvg the forces deviate on average 196% from minus the numerical