How to delete H ?

Mark Banfield M.Banfield at Bristol.ac.uk
Tue Oct 29 12:15:32 EST 1996


Ziqian Hua wrote:
> 
> Hi,
> 
> I have read the news about deleting hydrogen in simulated anealing,
> I am interested in the idea and would like to have a test.
> Could someone tell me how to modify the generate.inp file to do
> this? I am still using XPLOR3.1. Thank you in advance.
> 
> Xiaozhou

Dead easy,

Add the line "  delete selection=( hydrogen ) end ", to your gen.inp.

Mark Banfield



More information about the X-plor mailing list