<html><head><style>body{font-family:Helvetica,Arial;font-size:13px}</style></head><body style="word-wrap:break-word"><div style="font-family:Helvetica,Arial;font-size:13px">Dear Martin, </div><div style="font-family:Helvetica,Arial;font-size:13px"><br></div><div style="font-family:Helvetica,Arial;font-size:13px">This is easy to do using the PLUMED plugin, specially using the LOWER_WALLS action</div><div style="font-family:Helvetica,Arial;font-size:13px"><br></div><div style="font-family:Helvetica,Arial;font-size:13px"><a href="https://plumed.github.io/doc-v2.5/user-doc/html/_l_o_w_e_r__w_a_l_l_s.html">https://plumed.github.io/doc-v2.5/user-doc/html/_l_o_w_e_r__w_a_l_l_s.html</a> </div><div style="font-family:Helvetica,Arial;font-size:13px"><br></div><div style="font-family:Helvetica,Arial;font-size:13px">Regards,</div><div style="font-family:Helvetica,Arial;font-size:13px">Omar </div> <div class="gmail_signature"></div> <br><p class="airmail_on">On 22. January 2019 at 14:43:57, M. Brehm (<a href="mailto:brehmin...@gmail.com">brehmin...@gmail.com</a>) wrote:</p> <blockquote type="cite" class="clean_bq"><span><div><div></div><div>
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<div dir="ltr">Dear Community,<br>
<br>
CP2k allows to define restraints of all different colvar types
during MD simulations. However, it seems that the harmonic
potential of the restraint is always "two-sided", i.e., it rises
both if the current colvar value is larger or smaller than the
target value.<br>
<br>
I would like to add a soft lower boundary on some distances. This
is to prevent the (unwanted) formation of a specific covalent bond
from happening during AIMD. For distances above the threshold
distance, I don't want to alter the potential energy surface - I
just want the harmonic repulsion for distances smaller than the
threshold.<br>
<br>
Is there any trick to achieve this within CP2k?<br>
<br>
Best regards,<br>
Martin<br>
<br>
<br></div>
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