Re: [votca] could not fetch table-extension from grompp.mdp - IBI

2013/7/8 s.neuman...@gmail.com: Dear Users, I am trying to run IBI. I have 5 type of beads: POL, NON, GLY, ACI, BAS My setting.xml: cg non-bonded nameACI-ACI/name type1ACI/type1 type2ACI/type2 !-- dimension + grid spacing of tables for calculations -- min0/min

Re: [votca] could not fetch table-extension from grompp.mdp - IBI

W dniu poniedziałek, 8 lipca 2013 14:39:49 UTC+1 użytkownik Christoph Junghans napisał: 2013/7/8 s.neu...@gmail.com javascript:: Dear Users, I am trying to run IBI. I have 5 type of beads: POL, NON, GLY, ACI, BAS My setting.xml: cg non-bonded nameACI-ACI/name

Re: [votca] generate tabulated potential for non-bonded interaction

Dear Christoph, I can't get the parameters by fitting related properties (thermodynamics, hydrodynamics) because there are no experimental and theoretical results about the coarse-grained beads. Thus, how can I obtain the bonded prameters in topology file (e.g. bonds and angles items in