[gmx-users] constraint error

[xiaoyi li]

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?

Thanks,

xiaoyi