Strange behaviour by molecule in Electric field
Pankaj Mishra
pkmis... at gmail.com
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: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131107/831edc90/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O-MD.inp
Type: chemical/x-gamess-input
Size: 6014 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131107/831edc90/attachment.inp>
More information about the CP2K-user
mailing list