subject:"\[gmx\-users\] Small molecule \- CHARMM"

Re: [gmx-users] Small molecule - CHARMM

2011-11-03 Thread EGY

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. http://www.ks.uiuc.edu/Training/SumSchool/materials/sources/tutorials/05-qm-tutorial/part1.html This tutorial uses GAMESS, which i

[gmx-users] Small molecule - CHARMM

2011-11-03 Thread Steven Neumann

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 -- gmx-users mailing listgmx-us