Hi Christoph, Thanks for the reply. I had another question. If I am have an atomistic trajectory file with periodic boundary conditions, do I need to unwrap the coordinates before supplying it to VOTCA? I could not find an option to specify boundary conditions.
Thanks, Aditi. On Tuesday, March 26, 2019 at 8:15:11 PM UTC-4, Christoph Junghans wrote: > > > > On Tue, Mar 26, 2019, 17:49 Aditi Khot <[email protected] <javascript:>> > wrote: > >> Hi, >> >> I want to perform force matching using VOTCA. My group uses LAMMPS for MD >> simulations. So, I am generating a '.h5' file to supply as a trajectory >> file to VOTCA. I do not have '.tpr' file for topology, so I am defining the >> atomistic topology in an xml file according to Pg. 14 in VOTCA manual. >> >> I wanted to reconfirm if this will work. And should I supply the topology >> xml file as argument to '--top' option? Please clarify these doubts. >> > Yes, that should be fine, you can combine pretty much all topology files > with all trajectory files. > > Christoph > >> >> Thanks in advance! >> >> Aditi. >> >> >> -- >> 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] <javascript:>. >> To post to this group, send email to [email protected] <javascript:> >> . >> Visit this group at https://groups.google.com/group/votca. >> For more options, visit https://groups.google.com/d/optout. >> > -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
