Re: AMBER: PTRAJ RMS: dumping RMSd vs time data

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Sat, 04 Nov 2006 08:00:40 -0500

Have you checked the file t1eq.rms to see what is in there ? That is
where you asked ptraj to dump the rms data vs time.



r. a. wrote:
> Dear Amber Users
>
> 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
> my ptraj file is:
>
> trajin heat4.crd
> trajin eq4.crd
> trajin md4.crd
> rms first out t1eq.rms :1-388.CA,C,N
> strip :WAT
> go
>
> It would be grateful if anyone provide me with some more information about this problem. I checked the amber archive & tried to use that but it wasnt successful.
>
> Regards
>
>
> 


-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry
University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian.qtp.ufl.edu
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Received on Sun Nov 05 2006 - 06:07:55 PST
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