[gmx-users] Re: NPT and NVT simulations

Justin A. Lemkul jalemkul at vt.edu
Tue Jul 27 18:35:33 CEST 2010

Nilesh Dhumal wrote:
> I am using opls force field. I have solvent.itp file.
> I added follwing line in my solvent.itp file.
> [ constraints ]
>  opls_997  opls_998   1    0.350000
> I am getting the following error

You don't define constraints with atom types, you use atom numbers.  See
the manual.

> Fatal error:
> Syntax error - File solvent.itp, line 13
> Last line read:
> ' [ constraints ]'
> Invalid order for directive constraints

Then you've put it in the wrong place.  Like any other bonded term,
[constraints] belongs to the moleculetype to which the constraint is to
be applied.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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