Subject: Free MD program for Win95/98 --SUMMARY

From: "Telkuni" <[email-masked]>
Date: Sat, 21 Oct 2000 20:09:57 +0900

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 purporse. 

Thanks a lot !

----- 1)from Laurence Cuffe <[email-masked]> ---------------

  Do a web search for "tinker" its free and it seemed quite easy to
  get started with when I played with it.
  Laurence Cuffe

----- 2)from David van der Spoel <[email-masked]> ---------------

  GROMACS will run  on windows PCs, but not with a windows interface. You
  need the GNU compilers for windows.
 
  http://md.chem.rug.nl/~gmx

   ----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 <[email-masked]> ---------------
  Hi,

  try tinker.

  http://dasher.wustl.edu/tinker/

  -- 
                                Andreas Goeller

----- 4)from Eric Dehaudt<[email-masked]> --------------  
Hi,

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 
know.

Feel free to contact me for further questions.

Best regards.

Eric Dehaudt
Ecole des Mines de Paris
Sophia Antipolis, France

----- 5)from Mateusz Nowak <[email-masked]> ---------------
  Hi.

  3 programs come to my mind:

  1. Tinker (DOS binaries downoadable from home page
  http://dasher.wustl.edu/tinker/).

  2. AMMP http://asterix.jci.tju.edu/ammp.html (entirely for Win)

  3. Gromacs http://rugmd0.chem.rug.nl/~gmx/ is distributed as source code,
  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

  Goodluck.

  Mateusz

  ---- 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.

  Regards

  Mateusz

----- 6)from Andre Mauricio de Oliveira ---------------

  Dear Telkuni, 
  Try TINKER (http://dasher.wustl.edu/tinker/). 
  Greets. 

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   Telkuni    [email-masked]   
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