I'm trying to use drmsd in cpptraj to follow the distance between residues 307 and 381.
I used the following .in file
trajin 2psj_2ctz_112812_prod.mdcrd
trajin 2psj_2ctz_112812_prod1.mdcrd
trajin 2psj_2ctz_112812_prod2.mdcrd
reference 2psj_2ctz_112812_equil1.rst
drmsd reference out 2psj_2ctz_prod5ns.dat :307 :281
Is there a mistake here? It won't run, I got the following in the .out file:
PARAMETER FILES:
0: 2psj_2ctz_112812.prmtop, 39813 atoms, 11904 res, ortho. box, 11599 mol, 11591 solvent mol, 2519 frames
REFERENCE COORDS:
[2psj_2ctz_112812_equil1.rst] is an AMBER restart file with velocity info, Parm 0 (with box info) (reading 1 of 1)
The following 1 frames have been defined:
0: 2psj_2ctz_112812_equil1.rst frame 1
Active reference frame for masks is 0
OUTPUT TRAJECTORIES:
No files.
Thanks for any help
Chris
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Received on Fri May 10 2013 - 22:30:02 PDT
