Juliana Angeiras wrote:
Hi,
I'm having problem to prepare the archive molecule.itp for n-butanol below,
[ moleculetype ]
; name nrexcl
BuOH 3
[ atoms ]
; nr type resnr residu atom cgnr charge mass
1 opls_079 1 BuOH HO 1 0.435
2 opls_078 1 BuOH OH 1 -0.700
3 opls_081 1 BuOH CA 1 0.265
4 opls_071 1 BuOH CB 1 0.000
5 opls_071 1 BuOH CC 1 0.000
6 opls_068 1 BuOH CD 1 0.000
[ bonds ]
; ai aj funct c0 c1
1 2 1 0.09450 462750.4
2 3 1 0.13640 376560.0
3 4 1 0.15040 265265.6
4 5 1 0.15040 265265.6
5 6 1 0.15040 265265.6
[ angles ]
; ai aj ak funct c0 c1
4 3 2 1 109.500 418.400
3 2 1 1 108.500 460.240
5 4 3 1 112.700 488.273
6 5 4 1 112.700 488.273
[ dihedrals ]
1 2 3 4 1 0.41840 1.25520 0.00000 -1.67360 0.00000 0.00000
2 3 4 5 1 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000
3 4 5 6 1 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000
But I have obtained the following message with the grompp:
Fatal error:
A non-integer value (2.092000) was supplied for 'multiplicity' in Proper
Dih.
The dihedral function type 1 specifies a periodic proper dihedral, which should
then list phi, k, and multiplicity. It appears the terms listed are for a
Ryckaert-Bellemans dihedral (Cn coefficients), so the type should be changed to
3 instead of 1.
-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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