Dear AMBER users:
I have question about solvateOct command
in Leap and I used AMBER 6,0.
I did not understand what means 'iso' option in this command.
If I want to use in my simulation PME is it necessary to use
this option for preparation my box or not?
I tried with this option and without . And I recieved different number
atoms in my system:
alignAxes protein
solvateOct protein WATBOX216 12,0 iso 0,75 in this case 28223 atoms
in box
alignAxes protein
solvateOct protein WATBOX216 12,0 0,75 in this case 19748 atoms in box
What I made wrong?
Or it is correct?
What way for preparation box with less number of particles perfect?
Tnaks in advance!!
--
Dipl.-Phys. Nikolai Smolin
Physikalische Chemie I
Universitaet Dortmund
Otto-Hahn-Str. 6
44221 Dortmund
Germany
Tel: +49 / 231 / 755 3929
Fax: +49 / 231 / 755 3901
E-mail: smolin_at_steak.chemie.uni-dortmund.de
Received on Fri Jul 19 2002 - 02:09:58 PDT
