dear amber friends,
i am doing 1ns dynamics for some set of protein molecules whose AA sequence
varies at only one position. i did dynamics for 7 molecules and got the
results successfully by same procedure. when i repeat the same procedure for
8th molecule it produces EWALD BOMP error in equilibration process. i
searched the previous quires in the amber reflector sites it say i have to
change the conditions slightly like in the following amber page
http://amber.ch.ic.ac.uk/archive/200208/0170.html
i don't know, is it advisable to change the parameter for one calculation.
how much this parameter will affect the dynamics. please give some good
suggestion on this problem. i attached my output files also here for
equilibration process
--
S.Sundar Raman
Chemical Lab,
CLRI
Chennai-20
ph: 044-24411830
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- application/octet-stream attachment: eq.out
Received on Thu Nov 17 2005 - 10:53:01 PST
