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
--
========================================
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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