[gmx-users] Invalid order for directive defaults

[Anton Feenstra]

Raghunadha Reddy Burri wrote:

> Dear GMX users  and David,
> 
> I am getting a simple error, please help me to run sucessfully in my peptide 
> with tip5p water. Error details
> 
> Fatal error: Invalid order for directive defaults, file ""tip5p.itp"", line 1
> 
> I am attaching my tip5p.itp file (downloaded from David mail)
[...]
> [ defaults ]
> ; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
> 1               3               yes             0.5     0.5
> 
> [ atomtypes ]
> ;name        mass      charge   ptype    sigma          epsilon
>    OW    15.99940       0.000       A   3.12e-01      6.6944e-01
>    HW     1.00800       0.000       A   0.00000E+00   0.00000E+00
>    OL     0.000        -0.241       D   0.00000E+00   0.00000E+00

You cannot have [defaults] multiple times in your topology.
The first time they occur in the forcefield files (from #include "ff*.itp"),
the second time, as quoted above, in the tip5p.itp. If the values in
[defaults] match, you can delete the [defaults] section from tip5p.itp,
othwerwise I'm not sure what you should do (ask David...).
It may be that also the [atomtypes] section will give a problem, in that
case you will have to merge them into the proper ff*nb.itp file.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|