<div>Dear all, <br /></div><div>I'm running a meta dynamics simulation on cp2k, my collective variable is distance(covalent bond  length). Previously , I've applied restrain on CV but those were intermolecular. In the present case my input file looks like follows: <br /></div><div><br /></div><div>&CONSTRAINT<br />     &COLLECTIVE<br />       COLVAR  1<br />       TARGET [angstrom] 1.8<br />       &RESTRAINT<br />         K [kcalmol] 1000<br />       &END RESTRAINT<br />    &END COLLECTIVE<br />But it gives an <b>error</b>: <br /></div><div>"Constraint section error: you have to specify at least one of the following keywords: MOLECULE, MOLNAME or INTERMOLECULAR"<br /><span summary="keyword_description"><span><span><span><b><span><br /></span></b></span></span></span></span></div><div><span summary="keyword_description"><span><span><span><b><span>MOLECULE</span><span> {Integer}</span></b></span><b>
               </b></span><b>
               </b><span><b>
                  </b><span></span><span><br /><em>Specifies the index of the molecule kind (in input file order)on which the constraint
                        will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.</em></span>
               </span>
               <span>
                  <span><br /></span>
                  <span>This keyword cannot be repeated
                     and it expects
                     
                     precisely one integer.</span></span></span></span></div><div><span summary="keyword_description"><span><span><span><b><span>MOLNAME</span><span> {Word}</span></b></span><b>
               </b></span><b>
               </b><span><b>
                  </b><span></span><span><br /><em>Specifies the name of the molecule on which the constraint will be applied.</em></span>
               </span>
               <span>
                  <span><br /></span>
                  <span>This keyword cannot be repeated
                     and it expects
                     
                     precisely one word.
                     
                  </span>
               </span>
               <span>
                  <span><br /></span></span></span></span></div><div><span summary="keyword_description"><span><span><br /></span></span></span></div><div>I do not understand what is meant my molecule kind in the input file . Can anyone help me with the issue ? I have tried various values for the keyword as per my understanding , but it gives error stating<b> index does not match.</b></div><div>Any suggestions will be appreciated.</div><div>Thanking you <br /></div><div>Bijaya   <br /></div><div><br /></div>

<p></p>

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