[gmx-users] (no subject)
aniksen at csmcri.org
Tue Mar 20 18:25:18 CET 2012
I am new to gromacs. Am using GROMACS 4.5.5 version. I have two questions..
1. I want to know about plotting the co-ordination number (CN) of the water molecules around one of my substrate say a KCl molecule for example. What should i do to get the CN number.
2. I have three different substrates. I want to create a same box size irrespective of the size of my molecule and generate same number of water molecules around them. What should I do?
Thanking in advance.
CSIR-Central Salt & Marine Chemicals Research Institute,
Gijubhai Badheka Marg.
Bhavnagar, Gujarat 364002
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