Lum Nforbi wrote:
Hello all,
I am running grommp which kind of goes "successfully" but I am a little
concerned about the fact that one of the messages in the terminal says
"opening aminoacids.dat file" and in another message says "OTHER: 2000
residues found." I guess this 2000 is refering to the 2000 water
molecules in my system since I am using just pure water and the command
line I am using is:
grompp -f waters.mdp -c waters2000_b.gro -p waters2000.top -o
watersinput.tpr
I did not specify an amino acid file and I am not sure where that
statement "opening aminoacids.dat file" is coming from. Will this affect
my run?
That's normal - this file merely names residues that grompp should
consider to be "protein". You have none, which doesn't matter.
Mark
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