[gmx-users] what's the philosophy of -ci option in "genbox"?
njn0516 at 163.com
Fri May 27 11:29:34 CEST 2011
At 2011-05-25 18:56:59，"Justin A. Lemkul" <jalemkul at vt.edu> wrote:
>> Hi，gmx users:
>> Recently, I have a question——what's the philosophy of -ci option in
>> My understanding is that a molecule is randomly generated in the hole at
>> first, then a new location around the molecule is generated according
>> to a random seed , then gmx checks whether solve
>> or solute molecules will overlap, and so on. What is correct?
>A random location is generated, and the position is accepted if there is no
>overlap with nearby molecules. See the insert_mols() function in gmx_genbox.c.
>> Sincerely yours
>> Dr Ji-Nan Niu
>> School of Materials Science and Engineering.
>> China University of Mining and Technology.
>> Jiangsu Province, XuZhou 221116
>> P. R. China
>> Email: njn0516 at cumt.edu.cn <mailto:njn0516 at cumt.edu.cn> Phone:
>Justin A. Lemkul
>ICTAS Doctoral Scholar
>Department of Biochemistry
>jalemkul[at]vt.edu | (540) 231-9080
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