<html><body><div style="color:; background-color:; font-family:arial, helvetica, sans-serif;font-size:10pt"><div id="yiv3511449761"><div><div style="font-family:arial, helvetica, sans-serif;font-size:10pt;"><div id="yiv3511449761yui_3_2_0_3_154332168584055">Dear CP2K users,</div><div id="yiv3511449761yui_3_2_0_3_154332168584055"><br></div><div id="yiv3511449761yui_3_2_0_3_154332168584058">I want to perform Conventional MD simulation(cMD) after metadynamics run (at 6000fs of attached picture) with previous bias potential removed. </div><div id="yiv3511449761yui_3_2_0_3_154332168584065">Recently, I found 2 keywords regarding this simulation: RESTART_METADYNAMICS & DO_HILLS.<br>Is my understanding about flags below correct?</div><div id="yiv3511449761yui_3_2_0_3_154332168584070"><br>RESTART_METADYNAMICS // DO_HILLS <br></div><div id="yiv3511449761yui_3_2_0_3_154332168584077">.TRUE. // .TRUE. >>>>> continue metadynamics run with previous bias potential</div><div id="yiv3511449761yui_3_2_0_3_154332168584077">.TRUE. // .FALSE. >>>>> MD simulation including previous bias potential</div><div id="yiv3511449761yui_3_2_0_3_154332168584082">.FALSE. // .TRUE. >>>>> start new metadynamics run with removing previous bias potential</div><div id="yiv3511449761yui_3_2_0_3_154332168584087">.FALSE. // .FALSE. >>>>> cMD without previous bias potential</div><div id="yiv3511449761yui_3_2_0_3_154332168584090"><br></div><div id="yiv3511449761yui_3_2_0_3_154332168584099">Also, when I comment out all FREE_ENERGY section (including DO_HILLS) and set RESTART_METADYNAMICS .FALSE., can I perform the cMD without previous bias potential?</div><div id="yiv3511449761yui_3_2_0_3_1543321685840102">(Now, I am performing this.)</div><div id="yiv3511449761yui_3_2_0_3_1543321685840102"><br></div><div id="yiv3511449761yui_3_2_0_3_1543321685840113">I am just letting you know a similar question in 2011 post.<br><a rel="nofollow" target="_blank" href="https://groups.google.com/forum/#!searchin/cp2k/metadynamics$20restart%7Csort:date/cp2k/LhtFK0CLJE8/lzb94PUtCS4J"><font id="yiv3511449761yui_3_2_0_3_1543321685840123">https://groups.google.com/forum/#!searchin/cp2k/metadynamics$20restart%7Csort:date/cp2k/LhtFK0CLJE8/lzb94PUtCS4J</font></a><br></div><div id="yiv3511449761yui_3_2_0_3_1543321685840113">(However, I don't know the difference of what Teo said: "instead of not including the DO_HILLS, you need to set it equal to FALSE."<span style="font-size: 10pt;">,</span></div><div id="yiv3511449761yui_3_2_0_3_1543321685840113"><span style="font-size: 10pt;">because Default value of DO_HILLS is .FALSE.)</span></div><div><br></div><div><br></div><div>Any advice would be appreciated.</div><div>Best regards,</div><div><br></div><div><br></div><div>Tsubasa</div></div></div></div></div></body></html>