hi riley,
add the following two lines to your leap script:
addions prot Na+ 45
addions prot Cl- 45
with 'prot' being the name you gave your system, you can also use
'addions2'. be aware that you have not yet changed the charge of the
system. if you wish to use pme the net charge must be zero so adding
more na or cl might be ne necessary.
perform this task after solvating the system.
hth
simon
Rilei Yu schrieb:
> Dear amber users,
>
> I am adding salts to my system, I have calculated that 45 NaCl should be added to my system to make the salt concentration reach 0.1 mol/l. Can any one give me how can I perform this step? Should I perform it in the xleap of others? Is there any scripts to operate this step?
>
> Best Regards,
>
> Rilei Yu
>
>
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--
Simon Becker
Dept. of Biology
Molecular Bioinformatics
Box M647
Universitaet Konstanz
D-78457 Konstanz
mail: simon.becker.uni-konstanz.de
Tel: 0049 7531 882900, Fax: 3183
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Received on Mon Jul 06 2009 - 11:13:28 PDT
