<DIV>Dear gmxers,</DIV>
<DIV>I am performing COM pulling using GMX4.0.7, to obtain the PMF as a function of distance between the COMs of two molecules. However, quite strange resuluts are generated, i.e., the distance can not be fixed at the value defined by pull_init1. The pull opinions are given below. Could you please tell me how to deal with this? Thanks a lot for any reply.</DIV>
<DIV>Chaofu Wu</DIV>
<DIV> </DIV>
<DIV>;Pull opinions</DIV>
<DIV>pull = constraint<BR>pull_geometry = distance<BR>;pull_dim = Y Y Y<BR>pull_group0 = r1<BR>pull_group1 = r2<BR>pull_nstxout = 0<BR>pull_nstfout = 5</DIV>
<DIV>pull_init1 = 0.80</DIV>
<DIV><sign signid="0">
<DIV style="FONT-FAMILY: Arial Narrow; COLOR: #909090; FONT-SIZE: 12px">------------------</DIV>
<DIV style="FONT-FAMILY: Verdana; COLOR: #000; FONT-SIZE: 14px">
<DIV><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>
<DIV><EM><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>Department of Chemistry and </SPAN><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>Materials Science</SPAN></EM><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US></SPAN></DIV></SPAN></DIV>
<DIV><EM><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>Hunan </SPAN><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>University of </SPAN><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>Humanities, Science and Technology</SPAN><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>, </SPAN></EM></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US></SPAN><EM><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>Loudi 417000</SPAN><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>, </SPAN><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>the </SPAN><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US>People's Republic of China</SPAN><SPAN style="FONT-SIZE: 12pt; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; LINE-: 'Times New Roman'" lang=EN-US> (P.R. China)</SPAN></EM></DIV></DIV></sign></DIV>
<DIV> </DIV>