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
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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
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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.mail.shcnc.ac.cn
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Received on Tue Mar 08 2005 - 03:53:00 PST
