From: Sridhar Kumar Kannam (srisriphy_at_gmail.com)
Date: Mon Mar 04 2013 - 21:37:15 CST
Hi Fellow researchers,
I have created a graphene layer using VMD nanotube builder I am getting a
strange problem when I am trying to solvate it.
My very simple script is below ...
graphene -lx 20 -ly 20 -type zigzag -nlayers 1 -b 1 -a 0 -d 0 # creates a
set all [atomselect top all]
$all set segname X
$all writepsf graphene.psf
$all writepdb graphene.pdb
solvate graphene.psf graphene.pdb -z 5 +z 5 -o solvate
The above script is working fine when my graphene dimentions are below 15
and 15 which will have less than 10000 carbon atoms.
for example with this line the script is working fine - graphene -lx 15
-ly 15 -type zigzag -nlayers 1 -b 1 -a 0 -d 0
So I thought the problem could be due to more than 10000 residues (nanotube
builder is giving a new residue id to each carbon atoms)
I set all the carbon atoms residues to "1" by using the command - $all set
resid 1 - before writing the above psf and pdb files...
But it did not help ...
Can anyone please give me a clue ....
-- Cheers !!! Sridhar Kumar Kannam :)
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