Hi
Thanks....this seems to work out now, i want to calculate radius of gyration only of the peptide excluding the water molecules,how can i specify that in the command line.
Regards
Thomas Cheatham III <tec3.utah.edu> wrote:
> i am using that command,but it says cannot read radgyr with mod (r).
> I have seen in the program,in ptraj, there is no file for radgyr.
OK, somehow ptraj is trying to read a file named "radgyr" and it cannot
find it or open it... This is unexpected unless you somehow did something
like "trajin radgyr".
Here is how I would run the radgyr command for a 100 residue protein:
ptraj prmtop << EOF
trajin traj.1
trajin traj.2
radgyr out radgyr.dat :1-100
EOF
-- tec3
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Received on Wed Jun 27 2007 - 06:07:18 PDT
