[gmx-users] constraint error
xiaoyi at xray.bmc.uu.se
Thu Oct 16 13:13:00 CEST 2003
Dear gmx users,
I am sorry that i write this letter again because I find that i lose the rest part of my letter. I don't know why.
When I perform a MD run with position restraints, it stopped in a few steps. In the .log file, it shows:
Constraint error in algorithm Shake at step 0
Constraint error in algorithm Shake at step 1
Step 1 Warning: pressure scaling more than 1%, mu: 3.0873 3.0873 3.0873
Inner product between old and new vector <= 0.0!
What should I do to correct the error?
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