<div dir="ltr"><div>Hi,</div><div><br></div><div><div><div>I've been investigating the implementation of CMAP in GROMACS
and, as far as I understood, the current CMAP format is based on atomtypes and not on
function numbers or based on atomnames, as GROMACS normally do.<br></div><br> Hence, if one develops two different CMAPs for two different residues (say, ALA and LEU), it would lead to the same header for both (such as below), which I believe would cause a crash.<br><br>[ cmaptypes ]<br>C N CT C N 1 24 24\<br></div><div><br></div><div>Considering that FFSB19 (<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00591" target="_blank">https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00591</a>)
already uses residue-specific CMAPs, would it be possible to either:<br><br>1 - implement the use of function numbers for CMAPs
(that dummy '1' could be used as a CMAP ID and
called at the .rtp entry) or;<br><br></div><div>2 - make CMAP entry based on atomnames?</div><div><br></div><div><div><div>I am not expert in the GROMACS code so I would appreciate any inputs that you may find relevant.</div><div><br></div><div>Thanks in advance.<br></div><div>Best regards,<br></div><div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><font style="font-weight:bold;font-family:arial,helvetica,sans-serif" size="2">--<br>Marcelo Depólo Polêto</font></div><div><span><font size="1"><font size="1"><span></span>Postdoctoral Researcher</font></font></span></div><div><span><font size="1"><font size="1">BIOAGRO - Room T07<br></font></font></span></div><font size="1"><span><font size="1">Department of General Biology</font></span> - UFV<br></font></div><div><font size="1">Contact: + 55 31 3612-2464</font><br></div><div><div>
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