[gmx-users] genbox adding water
masi at nmr.mpibpc.mpg.de
Mon Mar 21 12:38:16 CET 2005
how can I manage to put a certain number of water molecules in a box? I
tried the genbox -nmol option with -ci spc216.gro, but it didn't work
out due to "more than one residue". Can I convert the spc216.gro file so
that it'll contain only one residue (and how) or is there a better way?
I need to have the same number of molecules in a box, if I want to do
free energy calculations, right?
Thanks in advance for any support!
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