<div dir="ltr">Dear cp2k developers and users,<div><br><div>I am trying to do metadynamics using collective variable. I have three bond distances. distance1 = atom1 - atom2, distance2 = atom3 - atom4, distance3=atom5-atom6.</div><div>I want set CV1 = distance1, CV2 = (distance2-distance3)/(distance2+distance3). I think this should be achieved by using combine_colvar command. I have my related input as the following. May I ask is that correct?</div><div>
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<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s1">COLVAR</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s1">DISTANCE</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ATOMS <font color="#b42419">1</font></span><span class="s1"> <font color="#b42419">2</font></span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span><span class="s1"> COLVAR</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s1">COLVAR</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s1">COMBINE_COLVAR</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s1">COLVAR</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s1">DISTANCE</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ATOMS <font color="#b42419">3</font></span><span class="s1"> <font color="#b42419">4</font></span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span><span class="s1"> DISTANCE</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span><span class="s1"> COLVAR</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s1">COLVAR</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s1">DISTANCE</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ATOMS <font color="#b42419">5</font></span><span class="s1"> <font color="#b42419">6</font></span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span><span class="s1"> DISTANCE</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span><span class="s1"> COLVAR</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>FUNCTION (CV2-CV3)/(CV2+CV3)</span></p>
<p class="p1"><span class="s1"> </span><span class="s4">VARIABLES</span><span class="s1"> CV2 CV3</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>ERROR_LIMIT </span><span class="s3">1</span><span class="s1">.0E-</span><span class="s3">8</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span><span class="s1"> COMBINE_COLVAR</span></p>
<p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span><span class="s1"> COLVAR</span></p><p class="p1"><span class="s1" style="background-color: rgb(255, 255, 255);"><br></span></p><p class="p1"><span class="s1"><font color="#000000"><span style="background-color: rgb(255, 255, 255);">For the free_energy section, the corresponding METAVAR are:</span> </font></span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span></span><span class="s2">&</span><span class="s1">FREE_ENERGY</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span></span><span class="s2">&</span><span class="s1">METADYN</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span></span><span class="s2">&</span><span class="s1">METAVAR</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>SCALE </span><span class="s3">0</span><span class="s1">.</span><span class="s3">2</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>COLVAR </span><span class="s3">1</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span></span><span class="s2">&</span><span class="s4">END</span><span class="s1"> METAVAR</span></p><p class="p2"><span class="s1"></span><br></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span></span><span class="s2">&</span><span class="s1">METAVAR</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>SCALE </span><span class="s3">0</span><span class="s1">.</span><span class="s3">2</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>COLVAR </span><span class="s3">2</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span></span><span class="s2">&</span><span class="s4">END</span><span class="s1"> METAVAR</span></p><p class="p2"><span class="s1"></span></p><p class="p2"> <span class="s2">&</span><span class="s1">METAVAR</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>SCALE </span><span class="s3">0</span><span class="s1">.</span><span class="s3">2</span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>COLVAR <font color="#c1651c">3</font></span></p><p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span><span class="s1"> METAVAR</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><span class="Apple-converted-space"> </span></span><span class="s2">&</span><span class="s4">END</span><span class="s1"> METADYN</span></p><p class="p1"><span class="s1">
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</span></p><p class="p1"><span class="s1"> </span><span class="s2">&</span><span class="s4">END</span><span class="s1"> FREE_ENERGY</span></p></div></div></div>