330.0350330350.021codebase/Users/freichsman/Documents/Projects/SAM/activities/revisions/proteinPartner-Revurl/Users/freichsman/Documents/Projects/SAM/activities/revisions/proteinPartner-Rev/page5$0.mmlsize29172filenamepage5$0.mmldate1264187203000beginmouse:pressed;
select textbox all; remove;
endmouse:pressed;control the temperature of the two types of particles.20Two-part heat bathshow selectionhalo off;
select element 0;
set kelvin 2000;
select element 1;
set kelvin 300;
select element none;
show selectionhalo on;
if(%model_time < 100);
select element 2;
set kelvin 1000*rand();
select element 1;
set kelvin 1000*rand();
select element none;
endif;
Search one ligand that enters the binding pocket and cause it to bind.20Binderset %i nearesttoatom(2, 2, 3);
if(%i!=-1);
set atom[%i].charge -0.5;
endif;3.0None140.02class org.concord.mw2d.models.Atom210140.0-14.090.0membraneBkgStretched2.gif2550255255membraneOnly.giffalse20class org.concord.mw2d.models.Atom216.58401296406959351.9452155493767123pgk-charged-2.gif-0.04384005false22-5.040.0ligand-wrong-shape-drag3.png0.1361356813277.0151.0ligand-wrong-charge-drag2.png14270.0225.0pgk-ligand-charged2-drag3.png0.2094395215282.080.0-98301450025525511216 small
molecules268.09.02true9313717binding site141.094.0110.091.97840100575408172.0642597936053490.99535413972924172.31676887453767false-0.006878889585805652-0.007845509218940661false10.076.4210425872009171.802608262785876.00434046647503171.7043240893764false-0.012552688161922550.003807420269829142313.5false10.055.65982752729628159.645283501802255.63148263274282159.68275993955382false3.472787804858315E-46.411511692534331E-41false5.068.0142.068.0142.0false0.0013815450383493598-0.00325632116589277171false0.579.64423243870037133.6208188524734680.44728391555824132.2822393066998false0.0193721343747091140.002869652561022446110.0117.74166620202308162.83786235805675118.35923289863446162.4092683289044false0.02529139301861608-3.244575061904971E-5110.0104.09644771967956167.58252146737985104.72507327721965167.5854304723582false-0.0203362955044444-0.0020736201106428923false108.0204.0false3false124.0182.0false3false80.0252.0false3false88.0225.0false3false95.0109.0false3falsefalse108.081.0false3false84.060.0false3falsefalse48.014.0false3false51.040.0false3false60.067.0false3false54.0311.0false3false52.0255.0false3false53.0283.0false110.041.0167.041.08401296406959166.9452155493767false5.085504435120629E-4-1.0610073071358535E-6