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AMBER Archive (2003)Subject: AMBER: Ewald problem
From: Shuang Ding (sd517_at_nyu.edu)
Dear Amber User,
I'm running a MD simulation of damaged DNA with base adduct. The system got blow up at about 600ps with error message "SHAKE cannot be accomplished". Then I try to restart the MD before the blowup and reassign velocities, the production stopped at around 100ps with error "EWALD BOMB in subroutine ewald_list, volume of ucell too big, too many subcells, list grid memory needs to be reallocated, restart sander".
Here is my imput file for production:
ntf = 2, ntb = 2, dielc = 1.0,
ibelly = 0, ntr = 0,
imin = 0,
temp0 = 300.0, tempi = 300.0,
ntp = 1, pres0 = 1.0, comp = 44.6,
ntc = 2,
Thanks a lot for your help.
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