AMBER Archive (2005)

Subject: RE: AMBER: What PRESS is?

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Mar 07 2005 - 22:07:37 CST

Hi Hanjun,

Press is the pressure of your system. It will fluctuate wildly during a
simulation and so instantaneous values are not of much use. What you should
look at is the average pressure. Over a sufficiently long run this should
average out to +1 = 1 atmosphere.

All the best
Ross

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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of hj zou
> Sent: 07 March 2005 19:01
> To: amber_at_scripps.edu
> Subject: AMBER: What PRESS is?
>
> Dear amber community，
> Could anyone tell me the meaning of PRESS in md.out
> file? I am wondering whether something is wrong as it has a
> big fluctuation as follows.
> NSTEP = 1300 TIME(PS) = 342.600 TEMP(K) = 302.08
> PRESS = -297.3
> Etot = -54301.9484 EKtot = 13568.1576 EPtot =
> -67870.1061
> BOND = 367.6443 ANGLE = 981.5511 DIHED =
> 1246.3807
> 1-4 NB = 469.0386 1-4 EEL = 5760.1071 VDWAALS =
> 8107.2579
> EELEC = -84802.0858 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> EKCMT = 6001.1452 VIRIAL = 7418.4268 VOLUME =
> 220819.1849
> Density =
> 1.0136
> Ewald error estimate: 0.4016E-04
>
> --------------------------------------------------------------
> ----------------
>
>
> NSTEP = 1350 TIME(PS) = 342.700 TEMP(K) = 298.15
> PRESS = 118.4
> Etot = -54318.5088 EKtot = 13391.7411 EPtot =
> -67710.2499
> BOND = 403.3811 ANGLE = 968.5517 DIHED =
> 1238.8836
> 1-4 NB = 458.3685 1-4 EEL = 5741.6964 VDWAALS =
> 8271.1966
> EELEC = -84792.3280 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> EKCMT = 5961.5216 VIRIAL = 5396.9719 VOLUME =
> 220748.7612
> Density =
> 1.0139
> Ewald error estimate: 0.3098E-04
>
> --------------------------------------------------------------
> ----------------
>
>
> Thank you in advance.
> Best regard,
>
> ***********************************************
> Hanjun Zou
> 555 Zu Chong Zhi Road, Zhangjiang Hi-Tech Park
> Drug Discovery and Design Center
> Shanghai Institute of Meteria Medica
> Chinese Academy of Sciences
> Shanghai 201203, China
> Tel： +86-21-50806600-1201
> E-mail: hjzou_at_mail.shcnc.ac.cn
> ***********************************************
>
>
>
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