the mdout file does not have coordinate information. that is in the mdcrd file.
if you wrote to the mdcrd file at this step (if depends on your
setting of ntwx), then
you can use ptraj trajin/trajout to extract that frame to a restart file.
let's say you want to extract frame 726 (your nstep is 726000 and
perhaps you set ntwx to 1000)
then you can do this inside a ptraj script
trajin mdout 726000 726000
trajout filename restart
along with all of the other things needed for running ptraj, this is
just part but I assume you've already learned ptraj)
On Tue, Feb 3, 2009 at 5:44 AM, oguz gurbulak <gurbulakoguz.gmail.com> wrote:
> 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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>
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Received on Wed Feb 04 2009 - 01:28:12 PST
