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
