Constraint warning with AMBER PDB file

marco.stenta marco.... at gmail.com
Wed Jun 22 12:02:58 CEST 2011


Dear Teodoro,
it worked:
1) first fake run to dump psf and pdb
2) editing the psf as to change the segment name of water molecule
3) good run reading psf/pdb instead of top/crd (TOPOLOGY section)
Thanks again
m



More information about the CP2K-user mailing list