Dear Amber,
During the mmpbsa analysis, mmpbsa cal. for the 1ns, 2ns MD runs is ok. But for the 3ns MD runs, the err is :
vertex atom mismatch
atom: 561
vertex atom: 549
/home/prog/amber10/exe/sander -O -i pbsa_lig.in -o pbsa_lig.66.out -c ../snapmd3/snapshot_lig.crd.66 -p ../pbsaLeap/23.top not successful
Why?
Thanks very much!
Yours
Alice Wang
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Received on Sun Dec 28 2008 - 01:07:29 PST
