[CPMD-list] cpmd equilibrium

[Ivan Ivanov]

Dear CPMD Experts,
 
I am doing CPMD calculation  of  CH3OH  hydrogen bonded to CH3NH2.
 
I have achieved 1e-6 Ha accuracy for this system but  1e-2 Ha  is the fluctuation for the system in  external   electrostatic field (EXTERNAL POTENTIAL keyword).

In fact there is no systematic drift of EHAM - just large fluctuation.
 
Is this trajectory reliable for blue-moon free energy calculation?
 
I am using large box, 300K, 0.01 electronic fictitious temp. 
 
Without external potential everything is OK.
 
 
 
Thanks 
Ivan

Do you Yahoo!?
Yahoo! Mail - More reliable, more storage, less spam
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20040316/3cddf5a8/attachment.html