<div dir="ltr">Thx Julian,<div><br></div><div>I have changed the
&CONSTRAINT section as suggested, and it works for me.</div><div><br></div><div>&CONSTRAINT <br> &COLLECTIVE<br> COLVAR 1<br>&RESTRAINT<br>K=5.0<br>&END RESTRAINT <br> INTERMOLECULAR T<br> &END COLLECTIVE<br> &END CONSTRAINT<br></div><div><br></div><div>Cheers,</div><div>Haibei</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr"><a href="mailto:j...@gmail.com">j...@gmail.com</a> <<a href="mailto:jjh...@gmail.com">jjh...@gmail.com</a>> 于2020年9月15日周二 下午6:12写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hello,</div><div><br></div><div>This method will only work for MD
calculations. You can try using a restraint ( MOTION / CONSTRAINT /
COLLECTIVE / RESTRAINT ) with a high K value.</div><div><br></div><div>Best,</div><div>Julian<br></div><br><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a href="mailto:ha...@gmail.com" target="_blank">ha...@gmail.com</a> schrieb am Dienstag, 15. September 2020 um 03:41:33 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear users,<div><br></div><div>I want to optimize the structure with two atoms distance fixed. However the distance between tow atoms (index 44 and 575) still changes during the optimization. </div><div><br></div><div>I know by using "&FIXED_ATOMS" can freeze atoms, but I just want to fix the relative distance between atoms, not <em>overall atomic position. </em>The input is shown below and it only works for MD? Thx!</div><div><br></div><div><div>&GLOBAL</div><div> ...</div><div> RUN_TYPE GEO_OPT</div><div> ...</div><div>&END GLOBAL </div><div><br></div><div>&FORCE_EVAL</div><div>.....</div><div> &SUBSYS</div><div>.....</div><div> &COLVAR<br></div><div> &DISTANCE</div><div> ATOMS 44 575</div><div> AXIS XYZ</div><div> &END DISTANCE</div><div> &END COLVAR</div><div> </div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div> &GEO_OPT</div><div> TYPE MINIMIZATION</div><div> MAX_DR 1.0E-03</div><div> MAX_FORCE 1.0E-03</div><div> RMS_DR 1.0E-03</div><div> RMS_FORCE 1.0E-03</div><div> MAX_ITER 2000</div><div> OPTIMIZER BFGS</div><div> &END GEO_OPT</div><div><br></div><div>&CONSTRAINT </div><div> &COLLECTIVE</div><div> COLVAR 1</div><div> TARGET xxxx<br></div><div> INTERMOLECULAR T</div><div> &END COLLECTIVE</div><div> &END CONSTRAINT</div><div><br></div><div>&END MOTION</div></div><div><br></div></blockquote></div>
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