[gmx-users] query about protein-ligand complex
sangeeta at bic.boseinst.ernet.in
Fri Jun 30 14:22:44 CEST 2006
I am trying to run the dynamics of protein-ligand complex following the
tutorial "GROMACS Tutorial for Drug_Enzyme Complex version 3.3.1"
. I am running position restricted dynamics of the 91az8.pdb protein as
mentioned in the tutorial trp.pdb & drg.pdb)in a Linux server machine, I can
not understand why it is taking such a long time, the machine is not busy
with any other jobs.I ran it before & I stopped the run at 1200 min, now it
is going for about 215 min, & step6.pdb, step7.pdb etc files are being
formed, I can not undersyand whether I am doing any wrong step, why it is
taking such a long time , I don't know , please help.
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