Dear Amber users,
I made the script below running but after a while (1000 steps there
is an EWALD bomb occures with the error message:
EWALD BOMB in subroutine ewald_list
volume of ucell too big, too many subcells
list grid memory needs to be reallocated, restart sander
Could somebody give me some advices about what I sould change to the script?
Thanks a lot..vlad
# MD with heating to 500K and then cooling down back to
300K
&cntrl
nmropt =
1,
ntx = 7, irest = 1, ntrx = 1, ntxo =
1,
ntpr = 50, ntwx = 100, ntwv = 0, ntwe =
0,
ntf = 2, ntb =
2,
cut = 9.0, nsnb =
10,
ibelly = 0, ntr =
0,
nstlim =
15000,
nscm =
0,
t = 0.0, dt =
0.001,
tempi =
300.0,
ig = 71277, heat =
0.0,
ntt =
1,
ntp = 1, pres0 =
1.0,
ntc = 2, tol =
0.00001,
vlimit=15,
&end
&wt
type='TEMP0', istep1=0,
istep2=1000,
value1=300.0,
value2=500.0,
&end
&wt
type='TEMP0', istep1=1001,
istep2=3000,
value1=500.0,
value2=500.0,
&end
&wt
type='TEMP0', istep1=3001,
istep2=15000,
value1=500.0,
value2=300.0,
&end
&wt
type='TAUTP', istep1=0,
istep2=3000,
value1=0.2,
value2=0.2,
&end
&wt
type='TAUTP', istep1=3001,
istep2=11000,
value1=4.0,
value2=2.0,
&end
&wt
type='TAUTP', istep1=11001,
istep2=13000,
value1=1.0,
value2=1.0,
&end
&wt
type='TAUTP', istep1=13001,
istep2=14000,
value1=0.5,
value2=0.5,
&end
&wt
type='TAUTP', istep1=14001,
istep2=15000,
value1=0.05,
value2=0.05,
&end
&wt
type='END',
&end
&rst
iat=0,
&end
--
Vlad Cojocaru
Max Planck Institut for Biophysical Chemistry
Deparment: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1389
e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
Received on Fri Aug 30 2002 - 06:38:49 PDT
