On 4/22/12 11:49 PM, Nilesh Dhumal wrote:
Hello,
I am doing solvation dynamics for my system.
When I am running grompp command I get the error.
grompp -f md.mdp -c solvent-bmi-pf6-128.pdb -p
solvent-bmi-pf6-128.top -o md-rerun.tpr
Fatal error:
No such combination rule 0
I using Gromacs VERSION 4.0.5.
What this error means?
It means what it says - your force field (presumably a custom one) is using an
invalid combination rule. See manual section 5.3.3 for valid options, then
check the [defaults] directive for your force field and amend appropriately.
-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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