hi all
I'm following the tutorial to do some simply TI calculation. I'm basically
making some changes on a pyridine ring, such as changing a H into a Cl.
Among all the calculations I did, in step 2, when changing ligand1 to
ligand2, i see this warning message:
Checking for mismatched coordinates.
Molecule 1 is partially softcore on this side or the corresponding
partner molecule is.
Checking for SHAKE constraints on bonds crossing into the SC region
A large portion of the lamda runs went through successfully and the results
looks reasonable. However I do have failed calculations as well. This is the
error message:
vlimit exceeded for step 19883; vmax = 25.4647
vlimit exceeded for step 19884; vmax = 3280.2326
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 3 1 58 64
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
246,6 Bot
So my question is that is this error caused by the softcore potential
warning message? I have this guess because i dont' such error in other steps
of TI calculation (removing/adding charges). If so, what can I do?
Thanks a lot.
Victor
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Received on Wed Aug 03 2011 - 07:30:03 PDT
