No subject

choose the input parameter of 'cmass', no matter what kind of VCSMD you use 
e.g., 'nm','cm' or 'mm'. The values of cmass for these kinds of MD are quite 
different. I can get a good result for geometry minisation using 'cm' method 
(I have shown the input parameters in my last email).  The cmass in 'cm' 
should be the real cell mass from my experience. While cmass in 'mm' could 
be very small(say 0.0001), as I discussed with Guido , but i don't have any 
experience for 'nm' and 'mm' MD. I guess that the reason you can not get a 
good minisation at a give pressure is because you choose a wrong CMASS, also 
it doesn't make sense that "increasing the mass of the unit cell to damp the 
oscillations..". It depends on what kind of MD you use.
So you can try to do geometry minisation using 'cm' and, if possible, let me 
know your results.But sometimes I got error message "cdiaghg: error", I 
haven't figure out yet what is the reason for the error.

Best Wishes

Yanming Ma
Steacie Inst. for Molecular Sciences
Naional Research Council of Canada


_________________________________________________________________
Tired of spam? Get advanced junk mail protection with MSN 8. 
http://join.msn.com/?page=features/junkmail