<div>Dear All, </div><div>I am wondering whether you can help with the following issue.<br /></div><div>I am having a problem with the charmm PARMTYPE file. In particular, I found that in the IMPROPER section cp2k does not contemplate the possibility of having two (or more) impropers with the same atom types but different parameters.</div><div><br /></div><div>Attached is an example, where you can see that, for instance I have: <br /></div><div>C6 Cc Cc C6 2.6784177820267687 0 0.0<br />C6 Cc Cc C6 2.6784177820267687 0 -120.0<br />C6 Cc Cc C6 2.6784177820267687 0 120.0</div><div>...</div><div>Cc Cc C6 C1 2.6784177820267687 0 180.0</div><div>....<br /></div><div><br /></div><div>cp2k only stores the first entry until a different set of types is found (several lines below). So it does not quite understand that the second entry has a equilibrium angle of -120 deg and not 0 deg. <br /></div><div>
<div> I am wondering if there is a solution besides the obvious thing of using different types for all the different impropers. </div><div><br /></div><div>Attached is an example I am using where you can see that the energy of the impropers is huge exactly because they are not read properly. <br /></div><div><br /></div><div>Thank you very much in advance for all your suggestions. <br /></div><div>Best regards, <br /></div><div>Samuele<br /></div><div><br /></div><div><br /></div>
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