[gmx-users] Partial Charge precision

[Momin Ahmad]

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.Ahmad at kit.edu