2014-11-29 4:15 GMT-07:00 Nicola Fortunati <[email protected]>: > Hi VOTCA users, > i'm new in this software. > I have just a question: i use LAMMPS for my MD simulation and i save > trajectories like *.dcd files. > I would like to parameterize, by these trajectories, a CG-Force Field for my > polymers. > I watched on VOTCA website that there is compatibility with LAMMPS dump > files. > My question is: can i use *.dcd files??? Sorry, there is no native support to read dcd files in VOTCA. We looked into that: <https://code.google.com/p/votca/issues/detail?id=151> but nobody found the time to work on this yet. (Patches welcome!)
I think you have the following options: 1.) Let LAMMPS write trajectories in a format VOTCA can read (dump, pdb, xyz, xtc, trr,...) 2.) Use catdcd to convert your trajectories from dcd to a format VOTCA can read (dump, pdb, xyz, xtc, trr,...) 3.) Write a patch so that VOTCA can read dcd files (see issue 151 for options) Cheers, Christoph > > Thank you > > Nicola > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
