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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link=blue vlink=purple style='text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='color:#1F497D'>I have sent this email days ago, but I got no answer.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='color:#1F497D'>Hope someone would saw it this time. <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='color:#1F497D'>Sorry for disturbing.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Dear all:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> I am using gromacs-4.0.2_localpressure to calculate the local pressure of my system.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> I have a question.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> When rerun the mdrun from gromacs-4.0.2_localpressure I used a new .mdp file. There are some changes of the new .mdp file according the original one. I have 2 questions:<o:p></o:p></span></p><p class=MsoListParagraph style='margin-left:39.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo2'><![if !supportLists]><span lang=EN-US><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span lang=EN-US>I changed the The coulomb interaction type from PME to reaction field with epsilon_r=1 epsilon_rf=78; Is this change feasible?<o:p></o:p></span></p><p class=MsoListParagraph style='margin-left:39.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo2'><![if !supportLists]><span lang=EN-US><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span lang=EN-US>I used LINCS for all bonds in the simulation, and I still use the LINCS for all bonds when calculate the local pressure. Is this way right? <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal style='margin-left:21.0pt'><span lang=EN-US>Thanks for any reply.<o:p></o:p></span></p><p class=MsoNormal style='margin-left:21.0pt'><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal style='margin-left:21.0pt'><span lang=EN-US>Best wishes, <o:p></o:p></span></p><p class=MsoNormal style='margin-left:21.0pt'><span lang=EN-US>KONG Xian<o:p></o:p></span></p><p class=MsoNormal style='margin-left:21.0pt'><span lang=EN-US>Tsinghua, Beijing, China<o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span lang=EN-US style='font-size:12.0pt;font-family:"Times New Roman","serif"'><br><br><o:p></o:p></span></p></div> <BR><BR>__________ Information from ESET NOD32 Antivirus, version of virus signature database 6393 (20110819) __________<BR><BR>The message was checked by ESET NOD32 Antivirus.<BR><BR><A HREF="http://www.eset.com">http://www.eset.com</A><BR> </body></html>