AMBER: Error message in methane solvent system

From: Atsutoshi Okabe <okabe.cherry.bio.titech.ac.jp>
Date: Fri, 8 Dec 2006 12:19:04 +0900

Dear all,



I executed sander program to equilibrate the system in methane solvent box.

But I got the following error message in output file.



＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊＊

NSTEP = 32400 TIME(PS) = 78.800 TEMP(K) = 296.90 PRESS =
116.7

 Etot = 3409.4640 EKtot = 2349.6920 EPtot =
1059.7720

 BOND = 10.2431 ANGLE = 1222.7808 DIHED =
51.9193

 1-4 NB = 10.1691 1-4 EEL = 140.2031 VDWAALS =
-256.9207

 EELEC = -137.2042 EHBOND = 0.0000 RESTRAINT =
18.5814

 EAMBER (non-restraint) = 1041.1905

 EKCMT = 628.4852 VIRIAL = 149.0902 VOLUME =
190305.2399

                                                    Density =
0.1032

 Ewald error estimate: 0.1011E-01


---------------------------------------------------------------------------- 
--
 SANDER BOMB in subroutine nonbond_list
  volume of ucell too big, too many subcells
  list grid memory needs to be reallocated, restart sander
I ran constant pressure and set temperature 298K
#equilibration(500ps)
 &cntrl
 ntpr=200,ntwx=1000,ntave=1000,
 ntb=2, ntp=1,
 ntf=2,  ntc=2,
 ntt=1,  tautp=0.5, temp0=298.0,
 taup=1.0,
 iwrap=1,
 dt=0.002,  nstlim=250000,
 ntr=1,
 restraint_wt=100.0,
 restraintmask=':1-2',
 /
I can’t understand why I got the error message.
Could you please give me any suggestions to solve this problem?
Thanks,
Atsutoshi
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Dec 08 2006 - 16:23:23 PST
Custom Search