<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><div>Dear GROMACS users,</div><div>I wanna add add a FOR residue containing atom C and O. In oplsaa force field, the most similar residue to formyl (FOR) is ACE.</div><div>How I can change the ACE in .rtp file in oplsaa ff to define FOR residue as a new residue?</div><div>I did like this, Is it correct?</div><div><br>[ ACE ]<br> [ atoms ]<br> CH3 opls_135 -0.180 1<br> HH31 opls_140 0.060 1<br> HH32 opls_140 0.060 1<br> HH33 opls_140 0.060 1<br> C opls_235 0.500 2<br>
O opls_236 -0.500 2<br> [ bonds ]<br> CH3 HH31<br> CH3 HH32<br> CH3 HH33<br> CH3 C<br> C O<br>[ impropers ]<br> CH3 +N C O improper_O_C_X_Y <br><br>[ FOR ]<br> [ atoms ]<br> HH31 opls_140 0.060 1<br> HH32 opls_140 0.060 1<br> HH33 opls_140 0.060 1<br> C opls_235 0.500 2<br> O opls_236 -0.500 2<br> [
bonds ]<br> C O<br>[ impropers ]<br> CH3 +N C O improper_O_C_X_Y</div><div><br></div><div>Thanks in advance,</div><div>Shima<br></div><div><br></div></div></body></html>