tccf at epq.ime.eb.br
Mon Aug 25 19:22:01 CEST 2003
I have finished a MD simulation on a protein in a water box and now I
need to eliminate the water molecules from the .gro file in order to
perform the conformational analysis of the protein after MD. I am trying
to do this using trjconv but I am not having any success. Could someone
say me the right order of comands to use to eliminate the water
molecules and create a new .gro file having just the coordinates of the
the protein after MD ???? The information about this, from the manual,
is not clear for me.
I am typing "trjconv -f 'filename.gro' -o 'newfilename'.gro" What am I
doing wrong ????????
Thanks in advance.
Tanos Celmar Costa Franca.
IME - Rio de Janeiro - Brazil
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