AMBER Archive (2009)

Subject: [AMBER] creating a restart file from md.out

From: oguz gurbulak (gurbulakoguz_at_gmail.com)
Date: Tue Feb 03 2009 - 04:44:10 CST

 Dear All,

I want to extract the output informations for NSTEP = 726000 in target
Density =0.7636 , create a restart file for input and start a md from this
point with little time steps. Is
it possible to do this in Amber ? If so, what should I do to do this
operation ?

NSTEP = 726000 TIME(PS) = 1452.000 TEMP(K) = 271.69 PRESS =
350.4
 Etot = 3756.1288 EKtot = 2374.7495 EPtot =
1381.3794
 BOND = 346.1359 ANGLE = 1656.2278 DIHED =
677.9015
 1-4 NB = 456.8660 1-4 EEL = 384.6550 VDWAALS =
-1729.3428
 EELEC = -411.0640 EHBOND = 0.0000 RESTRAINT =
0.0000
 EKCMT = 73.3705 VIRIAL = -206.8362 VOLUME =
37038.6242
                                                    Density =
0.7636
 Ewald error estimate: 0.4255E-04
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