[gmx-users] grompp error

[Justin A. Lemkul]

Mark Abraham wrote:
>>
>> ; water topology
>> #include "tip3p.itp"
> 
> grompp is not detecting the change of [moleculetype], so you will have 
> to look at the contents of that tip3p.itp and see why. I think you will 
> need to #include some standard force field to get the water parameters. 
> Put the #include for tip3p.itp above your [moleculetype] to get some 
> different diagnostics that may be more helpful.
> 

I think the problem is due to the fact that tip3p.itp in $GMXLIB does not 
#include the proper file in the Amber directory.  The series of #ifdefs (none of 
which can be satisfied in this topology, anyway) cover only Gromos and OPLS.

Try #include "amber03.ff/tip3p.itp" or something similar for whichever Amber 
force field you want to use.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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