AMBER Archive (2005)

Subject: Re: AMBER: What PRESS is?

From: Mingyue Zheng (myzheng_at_iris3.simm.ac.cn)
Date: Mon Mar 07 2005 - 21:26:01 CST

Hello hj zou,
In Chemometrics,
PRESS=Predicted REsidual Sums of Squares.
But I guess here is Not this meaning.
:)

Best regards.
  
======= At 2005-03-08, 11:08:39 you wrote: =======

>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£º +86-21-50806600-1201
>E-mail: hjzou_at_mail.shcnc.ac.cn
>***********************************************
>
>
>
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= = = = = = = = = = = = = = = = = = = =
                        
************************************************
Mingyue Zheng,2005-03-08
#555 Rd. Zuchongzhi, Zhangjiang Hi-Tech Park
Drug Discovery and Design Center
Shanghai Institute of Meteria Medica
Chinese Academy of Sciences
Shanghai 201203, China
Tel£º +86-21-50806600-1201
E-mail: myzheng_at_iris3.simm.ac.cn
************************************************

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