see
http://amber.scripps.edu/Questions/pressure.html
Ananda Rama Krishnan Selvaraj wrote:
>Dear Amber Users,
> i have did MD simulation for organic molecules using
>Amber7. the following input i hvae used for the MD simulation.
>
>MD_simulation of 64_PIMB
> &cntrl
>
> imin = 0, irest = 0, ntx = 1,
>
> ntt = 1, temp0 = 454.0, tautp = 1.0,
>
> ntp = 2, pres0 = 1.0, taup = 0.2,
>
> ntb = 2, ntc = 1, ntf = 1,
>
> nstlim = 300000,
>
> tempi = 454.0, dt = .001,
>
> cut = 10.0,
>
> ntpr = 200, ntwx = 200,
>
> &end
>
>the results of the MD run as follows
>
>NSTEP = 300000 TIME(PS) = 360.000 TEMP(K) = 458.62 PRESS = 84.5
> Etot = 9125.9326 EKtot = 8922.7843 EPtot = 203.1483
> BOND = 3155.1958 ANGLE = 3954.8001 DIHED = 2722.0354
> 1-4 NB = 2241.2389 1-4 EEL = -9234.5666 VDWAALS = -3937.0160
> EELEC = 1301.4608 EHBOND = 0.0000 RESTRAINT = 0.0000
> EKCMT = 84.3661 VIRIAL = -51.7373 VOLUME = 74581.5314
> Density = 1.0329
> Ewald error estimate: 0.1451E-03
>
>
>
>
>i have doubt on the value of the pressure. i have given 1 atm as a
>reference pressure in the input but in the final results the value is
>about 85 atm or so..is it correct..
>
>
>thanks in advance...anand
>
>
>
>ANANDA RAMA KRISHNAN .S
>PhD Student
>c/o. Dr. Rudolf Friedemann
>Department of organic chemistry
>Martin Luther university
>Kurt-mothes-str.2
>D-06120 Halle (saale),Germany
>e-mail: ananda.selvaraj.chemie.uni-halle.de
>Ph(lab) : (+int) 345 - 5525683
>
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Received on Tue Jul 12 2005 - 12:53:00 PDT
