[gmx-users] Some basics
Y. U. Sasidhar
sasidhar at chem.iitb.ac.in
Sun Jun 15 16:56:02 CEST 2003
Aswin Narain wrote:
> Dear gmx -users,
> I have, so far sent a few mails to the group. I am a newbie to gromacs
> and am learning it by practice. Now I have come to a situation in
> which I need to know a bit of theory as well. I want to know about the
> different algorithms that are being used in gromacs. I just know the
> names, as I saw in the manual. But then I should know what these
> algorithms actually do, in simple terms. I also want to know about
> constraints. What exactly are they and how do I use them in my
> simulations? I also would like to know the basics of temperature and
> pressure coupling. The material given in the manual goes really over
> my head.
> If sombody could direct me to resources on these topics, I will be
> very grateful.
> Attention NRIs! Send money home in a jiffy.
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org.
try the book by Andrew Leach "Molecular modelling"
there is also an excellent review article :
W.F. van Gunsteren and H.J.C. Berendsen
Computer Simulation of Molecular Dynamics: Methodology, Applications and
Perspectives in Chemistry
Angew. Chem. Int. Ed. Engl. *29* (1990) 992-1023
More information about the gromacs.org_gmx-users