<div dir="ltr">Hi, first of all 1000 kcalmol seems to high. For your error, it means you need to specify which atom or molecule that your constrainst will be applied, something like this <br><br> &COLVAR<br> &DISTANCE<br> ATOMS 599 1008 # Atoms indexes where your constraint applied<br> &END DISTANCE<br> &END COLVAR<br><br>Best<br>MuS<br><br></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Mon, Apr 28, 2025 at 6:29 AM bijaya pathak <<a href="mailto:bijayapathak85@gmail.com">bijayapathak85@gmail.com</a>> wrote:<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>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>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/d50aed0d-78a6-471b-9354-b7dafb5ff1a1n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/d50aed0d-78a6-471b-9354-b7dafb5ff1a1n%40googlegroups.com</a>.<br>
</blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAPD_w6ybj9NeAW0e%2BO4DnmAc37S9%3Dh%3DgxABkaA0DQ4jtMUnJPw%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAPD_w6ybj9NeAW0e%2BO4DnmAc37S9%3Dh%3DgxABkaA0DQ4jtMUnJPw%40mail.gmail.com</a>.<br />