AMBER: about FEP

From: Xiao He <hx.itcc.nju.edu.cn>
Date: Tue, 2 Nov 2004 16:29:43 +0800

Dear Amber users,
  I want to use thermodynamic free energy calculations,

I read the manual and try a system like this

  nstlim=1000,ntpr=100
  icfe=1,
  clambda=0.5,
  klambda=4,
  ntb=0,
  temp0 = 300.0, tautp = 1.0,
  ntf = 2, ntc = 2,
  dt = 0.002,
  ntave = 25,

But it seems it does not calculate the free energy.
 
      DV/DL, AVERAGES OVER 25 STEPS


 NSTEP = 25 TIME(PS) = 0.050 TEMP(K) = 0.00 PRESS = 0.0
 Etot = 0.0000 EKtot = 0.0000 EPtot = 0.0000
 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
 EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000

Would anyone like to tell me how to do it properly?
Thanks for your reply.

Best wishes,
        Xiao He
        hx.itcc.nju.edu.cn
          2004-11-02



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Received on Tue Nov 02 2004 - 08:53:00 PST
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