AMBER Archive (2009)

Subject: [AMBER] Ewald error estimated

From: xuemeiwang1103 (xuemeiwang1103_at_163.com)
Date: Thu Sep 24 2009 - 22:01:05 CDT

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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