Strange behaviour by molecule in Electric field

Pankaj Mishra pkmis... at
Thu Nov 7 18:22:55 UTC 2013

Dear All,

I am finding a very strange behavior  by water molecule in electric field 
during NVE MD.  I am applying electric field in Z-direction on single water 
molecule. I am finding an artificial translational motion of water molecule 
in the direction of the field which increases the total energy. Here i am 
attaching my input file. Water (center of mass of neutral molecule should 
not move in EF.) should not show any translation in the direction of field. 
Please have a look to my input file and if you find anything missing or 
anything wrong in my script, please let me know.

Thank you in advance 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O-MD.inp
Type: chemical/x-gamess-input
Size: 6014 bytes
Desc: not available
URL: <>

More information about the CP2K-user mailing list