Subject: help

From: weizhuang <[email-masked]>
Date: Thu, 2 May 2002 18:20:10 -0400

Dear Sir:

I met some problems here. I am using tinker.I want to do  MD to a system with 
32 CH2(OH)CH(OH)CH2(OH) molecules( this is a preconditioning of the solvent 
which I want to use in a ab initio MD simulation). first I create a molecule, 
then I use "xyzedit" to create a periodic box (15.87A for each side) and fill 
in the 32 molecules. then I wrote the key file. it is:

--------------------------------
ARCHIVE
EWALD
A-AXIS 15.87
ALPHA  90.0
THERMOSTAT ANDERSEN
parameters mm3.prm
-----------------------------
then I use "newton" to optimize the system ( by the way, it didn't reach a 
0.01 GMS but a "SMALLfct" what is it?)

then I run "dynamic". but it seems a terriblly huge calculation because after 
1 hour the monitor is still idle. and when I took off the "A-AXIS 15.87
ALPHA  90.0" keywords and then run the dynamic. the system just "fly off"( it 
is natual because it is a isolated system)

so could you please tell me what is wrong with my operations above?