<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div><font class="Apple-style-span" face="times, serif" size="4"><span class="Apple-style-span" style="font-size: 16px;"><font class="Apple-style-span" face="'times new roman', 'new york', times, serif" size="6"><span class="Apple-style-span" style="font-size: 19px;"><div style="background-color: rgb(255, 255, 255); color: rgb(0, 0, 0); padding-top: 0px; padding-right: 0px; padding-bottom: 0px; padding-left: 0px; margin-top: 8px; margin-right: 0px; margin-bottom: 0px; margin-left: 12px; font-family: 'times new roman', 'new york', times, serif; display: block; font-size: 14pt; "><div>Dear users</div><div class="yui_3_2_0_34_131722221595052" style="font-family: 'times new roman', 'new york', times, serif; font-size: 14pt; "><div class="yui_3_2_0_34_131722221595057" style="font-family: 'times new roman', 'new york', times, serif;
font-size: 12pt; "><div id="yiv785216538"><div class="yui_3_2_0_34_131722221595061" style="font-family: 'times new roman', 'new york', times, serif; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-size: 14pt; "><div class="yui_3_2_0_34_131722221595065" style="font-family: times, serif; font-size: 14pt; "><div class="yui_3_2_0_34_131722221595067" style="font-family: times, serif; font-size: 12pt; "><div id="yiv785216538"><div class="yui_3_2_0_34_131722221595071" style="font-family: times, serif; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-size: 14pt; "><div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">The simulation</span> <span class="yiv785216538hps">box contains just</span></span> water molecules</div><div><span id="yiv785216538result_box" class="yiv785216538short_text" lang="en"><span class="yiv785216538hps">---- Commands
----</span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">pdb2gmx -f water.pdb -posrefc 0</span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">Force Field : AMBER99SB-ILDN - Water TIP3P</span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">editconf -f conf.gro -bt cubic -box 5 5 5</span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span
class="yiv785216538hps"></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">genbox -cp out.gro -cs spc216.gro -o 5.gro -p topol.top</span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">grompp -f min.mdp -c 5.gro -p topol.top</span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">mdrun -s topol.tpr</span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span
class="yiv785216538hps">grompp -f md.mdp -c confout.gro -p topol.top -o md.tpr</span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">mdrun -s md.tpr</span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">1. </span></span><span class="yiv785216538Apple-style-span yui_3_2_0_34_1317222215950137" style="font-family: arial, sans-serif; font-size: 24px; "><span class="yiv785216538hps"><span class="yiv785216538Apple-style-span" style="font-size: 18px; "><font class="yiv785216538Apple-style-span" face="'times new roman', 'new york', times, serif">Whether</font></span></span><span class="yiv785216538Apple-style-span" style="font-size: large; "><font class="yiv785216538Apple-style-span" face="'times new roman',
'new york', times, serif"> </font></span><span class="yiv785216538hps"><span class="yiv785216538Apple-style-span" style="font-size: large; "><font class="yiv785216538Apple-style-span" face="'times new roman', 'new york', times, serif">is</font></span></span><span class="yiv785216538Apple-style-span" style="font-size: large; "><font class="yiv785216538Apple-style-span" face="'times new roman', 'new york', times, serif"> </font></span><span class="yiv785216538hps"><span class="yiv785216538Apple-style-span" style="font-size: 18px; "><font class="yiv785216538Apple-style-span" face="'times new roman', 'new york', times, serif">correct</font></span></span><span class="yiv785216538Apple-style-span" style="font-size: large; "><font class="yiv785216538Apple-style-span" face="'times new roman', 'new york', times, serif"> </font></span><span class="yiv785216538hps"><span class="yiv785216538Apple-style-span" style="font-size: large; "><font
class="yiv785216538Apple-style-span" face="'times new roman', 'new york', times,
serif">simulation</font></span></span><span class="yiv785216538Apple-style-span" style="font-size: large; "><font class="yiv785216538Apple-style-span" face="'times new roman', 'new york', times, serif"> </font></span><span class="yiv785216538hps"><span class="yiv785216538Apple-style-span" style="font-size: 18px; "><font class="yiv785216538Apple-style-span" face="'times new roman', 'new york', times, serif">pure water ?</font></span></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps">2.Chart potential 170 ns.png (attach)</span> <span class="yiv785216538hps">shows</span> <span class="yiv785216538hps">the electric field 0.003 v/nm !?</span> whereas <span class="yiv785216538hps">applied</span> <span class="yiv785216538hps">electric field 0.000001 v/nm in
md.mdp(attach).</span></span></span></span></div><div><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"><span id="yiv785216538result_box" class="yiv785216538" lang="en"><span class="yiv785216538hps"><span id="yiv785216538result_box" class="yiv785216538short_text" lang="en">Do I <span class="yiv785216538hps">wrong in the a</span></span><span class="yiv785216538hps">pplied</span> <span class="yiv785216538hps">electric field 1000 v/m ?</span></span></span></span></span></div></div></div></div></div></div></div></div></div></div></div></span></font></span></font></div><div style="font-size: 14pt; font-family: 'times new roman', 'new york', times, serif; "><div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><div id="yiv785216538"><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-size: 14pt; font-family: 'times new roman', 'new york', times,
serif; "><div style="font-size: 14pt; font-family: times, serif; "><div style="font-size: 12pt; font-family: times, serif; "><br></div></div></div></div><br><br></div></div></div></body></html>