For some reason, there is no .axsf file in the output directory, just a .xsf file that is also a single trajectory. Do you have any ideas why this could be so?
On Sun, Jun 5, 2016 at 8:40 AM, Giovanni La Penna < [email protected]> wrote: > Natalie, > > With that cppp input you should find in > the execution directory a file traj.axsf > with the 50 (nframes) frames in the animated XSF format (the > default format). The generated PDB is only one frame, likely > the last. > You can read the animated XSF file with VMD > either with "new molecule" or with "load data into molecule" > after reading the PDB with "new molecule". > > Giovanni > > 2016-06-03 18:51 GMT+02:00 Natalie Paige Schieber < > [email protected]>: > >> Hello all, >> >> I am having trouble producing a full trajectory to be visualized in VMD >> using car-parrinello molecular dynamics. I am attempting to perform a >> car-parrinello molecular dynamics run on a crystalline benzene system and >> convert the resulting trajectory to a .pdb for visualization. I am not >> receiveing any errors in either the md run or the cppp.x run but the .pdb >> that is output by cppp.x only has a single frame, not the 60 frames that I >> would like. I have attached my input below, excluding the position >> portions, any help would be appreciated! >> >> prefix = 'BNZtsest' , >> fileout = 'traj' , >> ldynamics = '.true' , >> lrotation = '.false' , >> lpdb = '.true', >> nframes = 50 , >> atomic_number(1) = 1, atomic_number(2) = 12 , >> ndr = 50 , >> lpdb = '.true' , >> >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
