> I heated up my system slowly from 0-375K, when I checked density,
> pressure,temperature, kinetic & potential , & total energy, it seemed
> everything is fine with the system during the simulation but when I m
> sending the trajectory files to ptraj I always have this error: PTRAJ
> RMS: dumping RMSd vs time data
I am a little confused here; what is the problem? The above is just
stating that, as per the command,
> rms first out t1eq.rms :1-388.CA,C,N
The RMSd vs. time is being dumped (printed) out to the file t1eq.rms.
Does the program hang at this point (suggesting the "go" wasn't
recognized or no EOT (^D) was detected)?
Is the file not produced or is the data "funny"?
I think things are OK...
> Set 1950 .................................................
> Set 2000
> PTRAJ: Successfully read in 2080 sets and processed 2080 sets.
> Dumping accumulated results (if any)
> PTRAJ RMS: dumping RMSd vs time data
(everything looks OK)
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Received on Wed Nov 08 2006 - 06:07:28 PST
