Justin A. Lemkul wrote:
Quoting JW Feng <[EMAIL PROTECTED]>:
Hello,
This is a new warning that appears when executing version 3.3.2 of
grompp to create a .tpr file. Should I be concerned?
WARNING 1 [file aminoacids.dat, line 1]:
T-Coupling group PROTEIN has fewer than 10% of the atoms (504 out of
24494)
Maybe you want to try Protein and Non-Protein instead?
WARNING 2 [file aminoacids.dat, line 1]:
T-Coupling group CL- has fewer than 10% of the atoms (5 out of 24494)
Maybe you want to try Protein and Non-Protein instead?
My mdp options are:
;; TEMPERATURE COUPLING
tcoupl = berendsen
tc_grps = PROTEIN SOL CL-
tau_t = 0.1 0.1 0.1
ref_t = 300 300 300
Don't couple solvent and ions separately. Merge them into one group with
make_ndx.
Or like the warning suggests, use the default Non-Protein group in the
(auto-created) index groups.
http://wiki.gromacs.org/index.php/Thermostats
-Justin
Mark
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