Re: [AMBER] About SMD simulation restart file

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Thu, 13 Oct 2011 14:49:53 -0700

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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Received on Thu Oct 13 2011 - 15:01:28 PDT