Dear Ross!
Thanks for anwsering.
I have maked cut bigger (15) and EEL is now very big. I hope it's
not too big:
My input now is:
&cntrl
imin=1, maxcyc=500, ncyc=100,
scee=1.2, cut=15., ntb=2, ntp=2,
dielc=1.0,
nsnb=20,
ntpr=5,
ntr=0,
&end
&ewald
use_pme=0,
nbflag=0,
netfrc=0,
eedmeth=1,
&end
Some of oututs line:
NSTEP ENERGY RMS GMAX NAME
NUMBER
1 -8.6476E+05 6.4681E+01 2.4709E+02 O
37174
BOND = 196.5343 ANGLE = 819.6722 DIHED =
2463.2979
VDWAALS = 15051.3535 EEL = -894109.1116 HBOND =
0.0000
1-4 VDW = 898.4235 1-4 EEL = 9921.4357 RESTRAINT =
0.0000
NSTEP ENERGY RMS GMAX NAME
NUMBER
40 -8.6709E+05 6.4349E+01 2.4613E+02 O
37174
BOND = 205.7242 ANGLE = 820.3092 DIHED =
2463.7349
VDWAALS = 15054.8365 EEL = -896452.7636 HBOND =
0.0000
1-4 VDW = 898.4925 1-4 EEL = 9923.3598 RESTRAINT =
0.0000
Is there anything strange that you see in my output or input?
Thanks for all
Pawel G.
> &cntrl
> imin=1, maxcyc=5000, ncyc=250,
> scee=1.2, cut=10., ntb=1,
> dielc=1.0,
> nsnb=20,
> ntpr=5,
> ntr=0,
> &end
> &ewald
> use_pme=0,
> nbflag=0,
> netfrc=0,
> eedmeth=1,
> &end
Is there a reason you are not using pme? Note, without Ewald
treatment of
the long range electrostatics the cutoff needs to be much larger.
A value of
10.0 is very small for this type of calculation. You should
ideally use a
value of around 16.0 or so otherwise you are truncating your
electrostatics
far too early.
All the best
Ross
/\
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|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel: +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
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Received on Sat Aug 20 2005 - 22:53:00 PDT
