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
