leila karami wrote:
Dear all
Which one of g_select and trjorder is the best for obtaining those water
molecules being within x nm of protein?
You will have to define what obtaining means. The tools you've mentioned do
different things. With g_select, you obtain index groups that tell
leila karami wrote:
Dear Justin
Thanks for your reply.
I know, with g_select, I obtain index groups that tell me which atoms
satisfy the given criteria and with trjorder, the coordinates of those
atoms are reordered such that they are listed in sequence in the new
trajectory. But
leila karami wrote:
Dear Justin
You are wright. The two output files should not be equivalent.
If I want to know residue number of water molecules being within x nm of
protein, which tool is the best for me?
If you simply want to identify which residues they are, then maybe g_dist
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