[gmx-users] Small molecule - CHARMM

EGY mp.2egy at gmail.com
Thu Nov 3 12:10:59 CET 2011

I'm not a regular contributor, but I thought I'd comment since I just went through this exercise. I found the tutorial from the VMD group to be the easiest to follow.
This tutorial uses GAMESS, which is open source (and easy to install!). See molecularmodelingbasics.blogspot.com for detailed information to use the software, especially if you use mac. The tutorial will also teach you how to validate or correct the bond stretching force constants as well.
Hope that is helpful.

On Nov 3, 2011, at 6:26 AM, Steven Neumann wrote:

> Dear Gmx Users,
> I have produced itp file using SwissParam - for CHARMM ff. As far as I know using this topology is not a good idea and the charges of my atoms should be parametrized. My question is how to do this? Will you suggest any reading?
> Regards,
> Steven
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