[gmx-users] creating topology files

[Mark Abraham]

Anton Feenstra wrote:
> Mark Abraham wrote:
> 
>>> -------------------------------------------------------
>>> Program grompp, VERSION 3.3.1
>>> Source code file: toppush.c, line: 1180
>>>
>>> Fatal error:
>>> Incorrect number of parameters - found 4, expected 6 or 12.
>>> -------------------------------------------------------
>>
>>
>> This is being caused by the R-B dihedrals. (This error message should 
>> be improved, gromacs team.) [...]
> 
> 
> Any suggestions? This is the generic topology file parsing stuff where 
> one doesn't necessarily known which type of function is being read, only 
> what parameters to expect...

Well a .top file line number would be a start. I only found this because 
I knew 6 and 12 were magic numbers... 3 or 4 would have been a lot more 
work.

Clearly there's enough information been found to determine the number of 
parameters expected in push_bond in src/kernel/toppush.c. ftype gets 
assigned in a complex manner that seems amenable to at least partial 
reverse-lookup to me, since it is enough to permit lookup of the nrfp 
values reported in that error message.

Mark