[gmx-users] artificial layer -------thanks

Shuaib Shahid 0006450S at student.gla.ac.uk
Wed Feb 11 19:18:01 CET 2004


i recently posted a question to the list regarding the artificial/solid layer and was given a step-by-step solution.  My thanks to Oliver Bernstien and David who saved me so much time.

Thanks again

solution:  (by david)

start with your one atom in a small box (e.g. 0.2 x 0.2 x 0.2 ) alone.
then use genconf to generate a layer:
genconf -f conf -o kkk -nbox 20 20 1
then run editconf to change your box to the required size (and center
your layer)
editconf -f kkk -box 4 4 4 -center 2 2 2 -o lll
then fill it with water:
genbox -cp lll -cs spc216 -o mmm

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