SanDisk Membrain Software Uživatelský manuál stáhnout pdf (Strana 31)

2 PLACING KCSA IN A MEMBRANE 31

Figure 9: Outcome of solvation. Red water molecules are located in the mem-

brane re gion and must be deleted.

mol delete all

package require psfgen

resetpsf

readpsf kcsa popc water TEMP.psf

coordpdb kcsa popc water TEMP.pdb

foreach segid $seglist resid $reslist {

delatom $segid $resid

}

writepdb kcsa popcw.pdb

writepsf kcsa popcw.psf

file delete kcsa popc water TEMP.psf

file delete kcsa popc water TEMP.pdb

6 Load ﬁles kcsa popcw.psf and kcsa popcw.pdb. Check that your sys-

tem is OK and, if necessary, regenerate the ﬁles by using the script

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SanDisk Membrain Software Uživatelský manuál Strana 31