On 8/12/2011 5:04 PM, Chandan Choudhury wrote:
For any text file, use your favorite editor to delete all your water
molecules. It will load very fast. For the xtc/trr files, use trjconv
with an index file to write a new xtc/trr file without water
molecules. Index file should contain the atom no
For any text file, use your favorite editor to delete all your water
molecules. It will load very fast. For the xtc/trr files, use trjconv with
an index file to write a new xtc/trr file without water molecules. Index
file should contain the atom nos. of the molecules you want.
trjconv -s a.tpr -f
Dear Sir,
I need to ask you that if I want only pdb coordinates in the resultant
md-noPBC.xtc/md-noPBC.pdb file rather than the solvant atoms and
coordinates then what should I do. because the water box causes very delay
in loading of frames and its difficult to viualize the trajectory. kindly
help
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