But if I use ptraj's trajout restart command to generate a new restart file from the last frame of my crd file, the velocity should be written out, shouldn't it?
----- Ursprüngliche Mail -----
| It holds for MD in general, not sure what SMD is or what degree of
| equilibration is required for it. Going from velocity = 0 to 300K
| without equilibration is like having your car pool ride drive through
| the house and scoop you out of bed without slowing down.
|
| Bill
|
| ---
|
| does this hold only for SMD or for any kind of MD? I always thought a
| restart file is simply writing out coords and velocities in regular
| intervals. So what is the difference then from using the last
| snapshot saved in the crd file?
|
| Antje
|
| ----- Ursprüngliche Mail -----
| | > You can pick the last frame form the mdcrd and create your new
| | > restart.
| |
| | Note that if you do this, you will have to re-equilibrate from
| | scratch.
| |
| | Bill
| |
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--
Antje Wolf
Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI)
Department Bioinformatics
Schloss Birlinghoven
D-53754 Sankt Augustin
Tel.: +49 2241 14 2552
E-mail: antje.wolf.scai.fraunhofer.de
Internet: http://www.scai.fraunhofer.de
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Received on Fri Oct 14 2011 - 06:30:02 PDT
