Eduardo Oliveira wrote:
Hi all,
After i ran grompp I've the following message:
Fatal error:
3 atoms are non part of any of the T-coupling groups
It is probably in refference to the 3 CL atoms i've introduced into the
system to neutralize my protein charge. Here are the command lines for
genion and grompp
genion_d -s arath_stpr.tpr -o arath_ions.gro -nname CL -nn 3 -nq -1 -p
arath.top
grommp_d -f stpr.mdp -c arath_ions.gro -p arath.top -o arath_stpr.tpr
Additional information: I'm running GROMACS 4.5.5
What are your tc-grps? Please provide your .mdp file.
-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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