[gmx-users] conversion of X,Y,Z + velocities to *.trr

Rasoul Nasiri nasiri1355 at gmail.com
Sat Dec 21 22:12:45 CET 2013


Dear all,

Is there any available script/Tcl in order to convert a x,y,z trajectory
(x,y,z-coordinates+velocities) to *.trr one?

I have optained the following trajectory and I need to have *.trr for
analysing of my MD;


C   45.96903  21.49863  24.62913        0.00000        0.00000
0.00000
H   47.06603  21.49863  24.62913        0.00000        0.00000
0.00000
H   45.80503  22.58663  24.62913        0.00000        0.00000
0.00000
H   45.56903  21.09663  25.55113        0.00000        0.00000
0.00000
C   45.38203  20.69563  23.47013        0.00000        0.00000
0.00000
H   45.90103  19.74763  23.37813        0.00000        0.00000
0.00000
H   45.64903  21.18663  22.53113        0.00000        0.00000
0.00000
C   43.87003  20.45463  23.58413        0.00000        0.00000
0.00000
.
.
.
.

Any help is highly appreciated.

Best,
Rasoul


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