<div dir="ltr">Hi,<div><br></div><div>That stuff is a mess, but probably in update_constraints() you'll see the xprime copied to x, after any constraints have acted.</div><div><br></div><div>Mark</div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Mar 8, 2018 at 6:18 AM 1004753465 <<a href="mailto:1004753465@qq.com">1004753465@qq.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><table style="width:99.8%"><tbody><tr><td id="m_7487147150511446444QQMAILSTATIONERY" style="background:url(https://rescdn.qqmail.com/zh_CN/htmledition/images/xinzhi/bg/a_12.jpg) repeat-x left bottom #e3ebf4;min-height:550px;padding:100px 55px 200px">Hello everyone,<br><br>I have a problem on how mdrun works. In update.cpp in gromacs/mdlib,<br>we have the following line in function "updateMDLeapfrogGeneral" :<br><br>v[n][d] = vNew;<br>xprime[n][d] = x[n][d] + vNew*dt;<br><br>here we update xprime. but I could not find where x[n][d] is updated before the next loop.<br><br>Thank you for your help!<br><br>Regards,<br>Helena<br>Shanghai Jiao Tong University<br></td></tr></tbody></table>--<br>
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