('binary' encoding is not supported, stored as-is)
> How can I resolve this problem to move on?
You might skip using restraints since minimization is very local.
A similar problem persists though. When running the minimization without
restraints on the solute, the program terminates with the following message:
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, frc_int = 0, netfrc = 1
Box X = 88.120 Box Y = 99.501 Box Z = 100.617
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 90 NFFT2 = 100 NFFT3 = 100
Cutoff= 12.000 Tol =0.100E-04
Ewald Coefficient = 0.22664
Interpolation order = 4
| PLEVEL = 1: runmd parallelization, no EKCMR
Exceeding lastist in get_istack
lastist = 2000000
top_stk= 1786044
isize = 232008
request= 2018052
Increase lastist in the &cntrl namelist
The input file was as follows:
&cntrl
imin = 1,
maxcyc = 6000,
ncyc = 3000,
ntb = 1,
igb = 0,
cut = 12,
ntr = 0,
&end
This is in Amber7. It seems to me that I either the system is too large,
and that there is a parameter I need to increase in the program itself.
What would that be and where do I find it?
Best Regards,
Armin
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Received on Mon Nov 29 2004 - 23:53:01 PST
