AMBER Archive (2009)

Subject: [AMBER] Etot positive

From: Jio M (jiomm_at_yahoo.com)
Date: Sun Nov 15 2009 - 23:06:22 CST

Dear Amber users;

1) Is it necessary that Etot should be negative .... I have seen in
most of the querries and tutorial output, that Etot is negative.

I used the following input for equilibrium phase after heating from 0 - 300K

here is equilibrium input:

 &cntrl

  imin = 0, irest = 1, ntx = 7,

  ntb = 2, pres0 = 1.0, ntp = 1,

  taup = 2.0,

  cut = 10.0, ntr = 0,

  ntc = 2, ntf = 2,

  tempi = 300.0, temp0 = 300.0,

  ntt = 3, gamma_ln = 1.0,

  nstlim = 100000, dt = 0.002,

  ntpr = 100, ntwx = 100, ntwr = 1000

these last steps energy output values

NSTEP =    99900   TIME(PS)
=     249.800  TEMP(K) =  
295.30  PRESS =   -56.5

 Etot   =      6133.5908 
EKtot   =      3811.4443 
EPtot      =     
2322.1465

 BOND   =      
635.3000  ANGLE   =     
1956.2672  DIHED     
=       405.6718

 1-4 NB =       195.6267  1-4
EEL =      4000.9903 
VDWAALS    =     -4121.3236

 EELEC  =      -750.3858 
EHBOND  =        
0.0000  RESTRAINT 
=         0.0000

 EKCMT  =       673.1555 
VIRIAL  =       788.8184 
VOLUME     =     94811.4804

                                                   
Density   
=         1.2381

 Ewald error estimate:   0.5658E-03

 ------------------------------------------------------------------------------

 NSTEP =   100000   TIME(PS)
=     250.000  TEMP(K) =  
299.31  PRESS =    59.6

 Etot   =      6178.0066 
EKtot   =      3863.0849 
EPtot      =     
2314.9217

 BOND   =      
674.1848  ANGLE   =     
1878.4011  DIHED     
=       425.5195

 1-4 NB =       189.5570  1-4
EEL =      4010.5437 
VDWAALS    =     -4097.2245

 EELEC  =      -766.0599 
EHBOND  =        
0.0000  RESTRAINT 
=         0.0000

 EKCMT  =       685.0976 
VIRIAL  =       563.0999 
VOLUME     =     94823.4042

                                                   
Density   
=         1.2380

 Ewald error estimate:   0.1530E-03

Is there anything wrong in starting structures or input files??

please suggest

thanks and regards;

Jiomm

      
_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber