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zh1987hs: ½ð±Ò+4, лл 2012-09-10 22:59:06
dndxwoaini: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2012-09-13 20:50:39
resetpsf
mol load psf sin_hex.psf pdb sin_hex.pdb
set conc 1.0
set water [atomselect top "name OH2"]
set num [expr {int(floor($conc*[$water num]/(55.523 + 2.0*$conc) + 0.5))}]
package require autoionize
autoionize -psf sin_hex.psf -pdb sin_hex.pdb -nna $num -ncl $num -o sin_ions
package require autoionizegui
set Autoi:utprefix sin_ions
set Autoi::ksegid POT
Autoi::sod2pot



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