<div>Dear all,</div><div>im still new to cp2k and im trying to set up a QM/MM system between the histidines of my protein and the zinc atoms present in the system (system.pdb attached in second message ).</div><div>I also attached my input file, im wondering how to select efficiently MM_INDEX in &QM_KIND , &LINK with QM_index and MM_index and also RADIUS. <br></div><div>I did it by hand for MM_INDEX to select the atoms i want to be treated in QM and if i want to select more amino acids it wouldn't be very practical, i tried this : https://docs.bioexcel.eu/qmmm_bpg/en/main/system_preparation/selecting_qm_atoms.html but it did not work for me.</div><div><br>Best regards,</div><div></div><div>Mario.<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">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9e177db3-6db7-4c08-921b-8c9227c9ecc1n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/9e177db3-6db7-4c08-921b-8c9227c9ecc1n%40googlegroups.com</a>.<br />