[gmx-users] Partial Charge precision

[Momin Ahmad]

Hi,

yeah i missed the charge group number. Thanks for reminding

Cheers,

Momin


Am 28.05.2018 um 16:59 schrieb Justin Lemkul:
>
>
> On 5/28/18 10:34 AM, Momin Ahmad wrote:
>> 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.
>>
>
> That's way too many digits to have any practical use or meaning. I'd 
> suggest rounding to -0.0314.
>
> The error is about the format of the line, not the precision of the 
> value, so your .rtp entry is broken in some way (perhaps simply due to 
> the absence of a charge group number, but it could be one of several 
> things).
>
> -Justin
>

-- 
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