AMBER Archive (2008)

Subject: Re: AMBER: Trajectory in "Sietraj"

From: Florian Haberl (Florian.Haberl_at_chemie.uni-erlangen.de)
Date: Tue Jun 03 2008 - 08:41:31 CDT

Hi,

On Tuesday, 3. June 2008 15:35, Alfredo Quevedo wrote:
> Dear Amber users. I have recently seen the link of the "Sietraj"
> application in Amber´s homepage, and found it ver interesting. I downloaded
> it and run the examples with everything running ok. I tried to apply this
> package to analyze my trajectories generated with Amber8 and found some
> errors with the calculation stoped. Searching the source of the problem, I
> find out that the examples of Sietraj are based on a .trj trajectory (I
> think that is Gromacs), so here comes my question: Has anyone tryed this
> software using an Amber trajectory? Otherwise, is there a way to convert
> the .mdcrd files into a .trj file? Thanks in advance for the help,

you only have to rename your trajectory to .trj, than it works. The format
sietraj needs is the 'normal' amber trajectory format, it is not compatible
with netcdf files.

> Best regards
>
> Alfredo Quevedo

Greetings,

Florian 

-- 
-------------------------------------------------------------------------------
 Florian Haberl                        
 Computer-Chemie-Centrum   
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Telephone:  	+49(0) − 9131 − 85 26573
 Mailto: florian.haberl AT chemie.uni-erlangen.de
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