Re: [votca] Re: Bonds in XML topology for LAMMPS trajectory

2016-10-28 0:20 GMT-06:00 Jakub Krajniak : > Dear Gustavo, > >> (...) >> Your reply made me realize that problem with the tab characters. Maybe >> the XML >> parser is getting confused with a mix of tabs and white spaces? >> >> In any case, now it works correctly (as long as

Re: [votca] Re: Bonds in XML topology for LAMMPS trajectory

Dear Gustavo, (...) > Your reply made me realize that problem with the tab characters. Maybe > the XML > parser is getting confused with a mix of tabs and white spaces? > > In any case, now it works correctly (as long as only spaces are used). and > I > see the proper exclusions when I run

[votca] Re: Bonds in XML topology for LAMMPS trajectory

Dear Jakub, On Thursday, October 27, 2016 at 6:48:56 PM UTC+2, Jakub Krajniak wrote: > > Did you get some error if you have xml topology defined in that way? Could > you provide us the error message? > After reading your message I went to test it and suddenly it just worked. As I was sure that

[votca] Re: Bonds in XML topology for LAMMPS trajectory

Dear Jakub, On Thursday, October 27, 2016 at 6:48:56 PM UTC+2, Jakub Krajniak wrote: > There should be no issue with creating a bond definition that contains > multiple beads, like here: > > > bond > >CHAIN:A1 CHAIN:A2 >CHAIN:A2 CHAIN:A3 >

[votca] Re: Bonds in XML topology for LAMMPS trajectory

Dear Gustav, W dniu czwartek, 27 października 2016 15:16:58 UTC+2 użytkownik Gustavo Rondina napisał: > > Hello VOTCA folks, > > Since LAMMPS dump files provide no topological information, I'm doing as > instructed in the manual and using a XML topology. However, I'm not quite > sure how to