On 5/29/18 11:50 AM, Lakshman Ji Verma wrote:
What difference it will make I keep Periodic molecules option True or False? I read the manual but couldn’t understand more than keeping it False will be faster.
The "periodic-molecules" option is for use with "infinite" systems like CNT, surfaces, etc. That is, the topology specifies bonds that always span a periodic boundary. This option is distinct from normal PBC.
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