Hi,
I think the "Ewald error estimate: 0.1017E-03" is normal, the error here means fluctuation, it is not an error. My understanding is that it is a standard to evaluate our systems. Your failure of heating from 100K to 150K maybe had nothing to do this, maybe it is some other problems!
Is that right? other amber users?
Good luck!
Qinghua
________________________________
From: xuemeiwang1103 <xuemeiwang1103.163.com>
To: amber <amber.ambermd.org>
Sent: Friday, September 25, 2009 11:01:02 AM
Subject: [AMBER] Ewald error estimated
Dear Amber users:
I am prepare to heat my protein system with PME method ,but there are problems puzzeld me .I want to konw the meaning of "Ewald error estimate: 0.1017E-03",is there something wrong with my initial structure ?when I run the heat.in ,I ignored the error ,but when I heat my system from 100K to 150k,it doesn't work. Althongh I have searched this error from mailintg list and got some information ,I still can't solve my problem ,Could someone give me one advice ?
Thank you !
My heat1.in
&cntrl
imin=0,irest=0,ntx=1,
nstlim=10000,dt=0.0002,
ntc=2,ntf=2,
ntt=0,
tempi=0.0,temp0=50.0,
ntb=1,cut=10,
ntr=0,
ntpr=1000,ntwx=500,ntwr=1000
/
the heat1.out
NSTEP = 0 TIME(PS) = 4.000 TEMP(K) = 218.43 PRESS = 0.0
Etot = -268864.0058 EKtot = 36383.3139 EPtot = -305247.3197
BOND = 420.3368 ANGLE = 1694.9482 DIHED = 4973.1812
1-4 NB = 1964.1169 1-4 EEL = 23707.1377 VDWAALS = 50413.9674
EELEC = -388421..0080 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1285E-03
------------------------------------------------------------------------------
........
R M S F L U C T U A T I O N S
NSTEP = 10000 TIME(PS) = 2.000 TEMP(K) = 79.78 PRESS = 0.0
Etot = 12949.1821 EKtot = 13288.5211 EPtot = 815.8535
BOND = 8.3802 ANGLE = 5.2773 DIHED = 27.5222
1-4 NB = 23.9692 1-4 EEL = 32.0087 VDWAALS = 2521.8048
EELEC = 2862..4715 EHBOND = 0.0000 RESTRAINT = 0.0000
|E(PBS) = 375.2882
Ewald error estimate: 0.3655E-04
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Received on Fri Sep 25 2009 - 01:00:02 PDT
