Dear amber folks
I have a solvated system which has been temperature
equilibrated at constant volume at 298.15 K. Now, I
would like to equilibrate pressure for my solvated
system.
Here is my input file:
&cntrl
imin=0, nstlim=200,
dt=0.002, cut=5, irest=1, ntx=7,
ntt=3, gamma_ln= 30, tempi=298.15, temp0=298.15,
ntb=2, ntp=1, pres0=1, taup=1,
ntpr=10, ntr=1, cut=5,
&end
Group input for restrained neamine
100.0
RES 1
END
END
after running sander, I get the following error
message at step 80
NSTEP = 80 TIME(PS) = 20.160
TEMP(K) = 33578.05 PRESS = 59499.4
Etot = 308060.0092 EKtot = 84675.3337
EPtot = 223384.6755
BOND = 222354.5092 ANGLE = 21.0399
DIHED = 21.5635
1-4 NB = 6.7852 1-4 EEL = 76.8398
VDWAALS = 1105.1769
EELEC = -228.1304 EHBOND = 0.0000
RESTRAINT = 26.8914
EAMBER (non-restraint) = 223357.7841
EKCMT = 15435.9092 VIRIAL = -7414.3459
VOLUME = 17786.9092
Density = 0.4762
Ewald error estimate: 0.4939E+00
-----------------------------------------
vlimit exceeded for step 80 ;
vmax = 79.4825187420846
SANDER BOMB in subroutine nonbond_list
volume of ucell too big, too many subcells
list grid memory needs to be reallocated,
restart sander
Could someone please let me know how to solve the
problem above?
regards,
jenk.
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Received on Thu Jan 27 2005 - 22:53:00 PST
