Free MD program for Win95/98 --SUMMARY
Hi ! all CCLers,
Several days ago, I wrote:
>I am a novice of MD simulation.
>I'm looking for "free" and "for non-Bio" MD programs
which are able
>to run on Win95/98.
>If anyone know such MD programs(and I wish they are also easy to use
>for beginners.) , please teach me.
>I would like to use them for "MD-learning".
Soon, there were many responses. I summarize them.
Overviewing them, "TINKER" is very famous and suitable for my
Thanks a lot !
----- 1)from Laurence Cuffe <Laurence.Cuffe #*at*# ucd.ie> ---------------
Do a web search for "tinker" its free and it seemed quite easy to
get started with when I played with it.
----- 2)from David van der Spoel <spoel #*at*# xray.bmc.uu.se>
GROMACS will run on windows PCs, but not with a windows interface. You
need the GNU compilers for windows.
----He also said:
It is not specific for biomolecules, it does everything. The only problem
is that you have to find a force field for the molecule you want to study
and build a topology.
----- 3)from Andreas Goeller <goeller #*at*# pc04.chemie.uni-jena.de>
----- 4)from Eric Dehaudt<eric.dehaudt #*at*# cemef.cma.fr> --------------
I use a software called DLPOLY for MD calculations. It's free and available on
the net on the CPP5 site (research group of great britain). It has been
developed by Williams Smith and al, of the University of Daresbury, for SUN,
CRAY, Silicon graphics, and other plateform but not for PC's. However, it's
easy to compile it for Windows NT ( or 98), what I have done. I work today on
PC plateform. The software is quite easy to use but have no graphical
interface. To visualise I advice you to use VMD software (release 1.6a), free
of charge too and available on the net on the VMD site (see message on CCL
liste last week). You will have to convert input and output files (see the
BABEL software to convert, free too : it won't be enough but it can help).
That the configuration I use up to now. If you find better, please, let me
Feel free to contact me for further questions.
Ecole des Mines de Paris
Sophia Antipolis, France
----- 5)from Mateusz Nowak <mynowak #*at*# cyf-kr.edu.pl> ---------------
3 programs come to my mind:
1. Tinker (DOS binaries downoadable from home page
2. AMMP http://asterix.jci.tju.edu/ammp.html (entirely for Win)
3. Gromacs http://rugmd0.chem.rug.nl/~gmx/ is distributed as source
but has standard makefile for Cygwin (Unix emulator for Win 9x/NT), and
compiles without problems.
Many others you can find at http://sal.kachinatech.com/Z/2/index.shtml
---- He also said:
Indeed, Gromacs is intended rather for biomolecular simulations (proteins,
nucleic acids & lipid bilayers). It contains parameters of Gromos87 and
Gromos96 force fields.
As far as I remember you wanted something for smaller compounds
(organic?). The Tinker package (I guess) contains parameter sets of Amber
(and others) force fields, which can be suitable for your purposes. But
you have to check it, I myself perform simulations of proteins and not
sure, which force field will work in case of small compounds.
I think there's another program, called MOIL (from Cornell Univ.), which
runs under Win, even has GUI. But again, it's more for biomolecules.
----- 6)from Andre Mauricio de Oliveira ---------------
Try TINKER (http://dasher.wustl.edu/tinker/).
Telkuni telmail #*at*# d4.dion.ne.jp