AMBER Archive (2004)

Subject: RE: AMBER: Why the charge is not an integer?

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Dec 13 2004 - 12:15:13 CST

Dear Shuli,

> Here comes the problem ,the charge of my molecular is not an integer.
> So when I try to add Cl- ions to neutralize the system,only 6 ions are
> added.Thus the net charge is 0.9985.

Note, you can manually add the number of ions you want by specifying an
integer at the end of the add ions command.

I.e.

addions model Cl- 7

Will add 7 chlorine ions instead of Abs(charge) chlorine ions.

I hope this helps
Ross

/\
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|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk/ | PGP Key available on request |
 

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