Hi All,
I'm trying to MCPB to calculate parameters for tetrahedrally coordinated
Zinc ion in a protein following the MTK++ manual. The first part with the
sidechain runs fine. But with the large part the calculations are getting
stuck. These have been running for 60 hours. Is it expected? Tail of the log
file is below:
### ### ### ###
### MTK++ Info ###
### Function: watProtonate::setup ###
### Message:
Number of sphere grid points = 1098
Allocating sphereGridCoords: 3294 ints
Allocating maxPairs: 1098 ints
Allocating Hs: 106506 ints
Allocating lonePairs: 213012 ints
### ### ### ###
### ### ### ###
### MTK++ Info ###
### Function: protonate::runMol ###
### Message: CLR
### ### ### ###
----------------------------------------------------------------------------
----
Attached is the complete log file. Please suggest if should try something
else or just run longer.
Thanks,
Manish
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Received on Tue May 03 2011 - 10:00:02 PDT
