I am trying to do an MD run on my ligand/receptor system. The system was first
equilibrated under the NVT ensemble with no problems. However, when trying to
do the MD run under the NPT ensemble,
irest = 1, ntx = 5,
ntb = 2, ntp = 1,
nstlim = 100000,
dt = 0.0005, vlimit = 0.0,
ntpr = 1000, tautp = 0.2, taup = 0.4,
iwrap=1, comp = 108.6, npscal = 1,
ntt = 1,
nsnb = 5, vrand = 1000, nscm = 500,
temp0 = 300.,
cut = 14.0,
scee = 1.2,
ntf = 2,
ntc = 2,
the following error message comes up:
EWALD BOMB in subroutine ewald_list
volume of ucell too big, too many subcells
list grid memory needs to be reallocated, restart sander
How do I fix the problem?
Thanks in advance for any help
Sophia Kondratova
Chemistry Department
University of New Brunswick
Received on Mon Aug 26 2002 - 15:54:37 PDT
