Re: [votca] VOTCA with LAMMPS

2017-10-03 7:58 GMT-06:00 Sudeep Maheshwari : > Dear Christoph > > Thanks a lot for your reply and hints > I was able to build VOTCA successfully > I used sqlite3 because i want to perform ctp and xtp calculations > I have one more question, for running the ibi_lammps

Re: [votca] possible bug in csg_dump

2017-10-03 3:45 GMT-06:00 Albert Solernou : > Hi Christoph, > if you have a closer look at csgDump_interface, you'll see that masses are > always fine, but atom types and residue numbers become messed up in the > "List of molecules" section. Line 184 says: > 2 Name 3:GLN:CA

Re: [votca] VOTCA with LAMMPS

Dear Christoph Thanks a lot for your reply and hints I was able to build VOTCA successfully I used sqlite3 because i want to perform ctp and xtp calculations I have one more question, for running the ibi_lammps example in csg_tutorials/spce I am trying to supply the location of my lammps

Re: [votca] possible bug in csg_dump

Hi Christoph, if you have a closer look at csgDump_interface, you'll see that masses are always fine, but atom types and residue numbers become messed up in the "List of molecules" section. Line 184 says: 2 Name 3:GLN:CA Type H Mass 12.01 Resnr 2 Resname GLN a clear example of a wrong type.