Hello, how many decimal digits are allowed in .rtp files for partial charges?
i got this error: ########################################## Using the Uff4mof force field in directory ./uff4mof.ff No file 'watermodels.dat' found, will not include a water model Reading benzene.pdb... Read 'BENZENE', 12 atoms Analyzing pdb file Splitting chemical chains based on TER records or chain id changing. There are 1 chains and 0 blocks of water and 1 residues with 12 atoms chain #res #atoms 1 ' ' 1 12 All occupancies are one Opening force field file ./uff4mof.ff/atomtypes.atp Invalid format: [ atomtypes ] Atomtype 146 Reading residue database... (uff4mof) Opening force field file ./uff4mof.ff/bb.rtp ------------------------------------------------------- Program: gmx pdb2gmx, version 2016.3 Source file: src/gromacs/gmxpreprocess/resall.cpp (line 489) Fatal error: in .rtp file in residue BDC at line: C1 C_1 -0.031398100000000005 ########################################### I wrote down the whole number and did not round anything. Cheers, Momin -- Momin Ahmad Karlsruhe Institute of Technology (KIT) Steinbuch Centre for Computing (SCC) Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen Phone: +49 721 608-24286 E-Mail: momin.ah...@kit.edu -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
