<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><div>Dear gmx users,</div><div><br></div><div>I want to simulate a peptide in water. The peptide has a formyl residue as the N-terminus. I got the parameters of it and then add it to the .rtp file of charmm36.ff as below:</div><div><br></div><div>[ For ]<br> [ atoms ]<br>; name type charge chargegroup<br> C C 0.4500 0<br> O O -0.5700 0<br> [ bonds ]<br>; ai aj fu b0 kb, b0 kb <br> 1 2 1 0.12220 779866.6 0.12220 779866.6 <br><br> [ pairs ]<br>;
ai aj fu <br><br>[ angles ] <br>; ai aj ak fu th0 kth ub0 kub th0 kth ub0 kub <br> 2 1 3 1 123.4390 403.48 123.4390 403.48 <br> 2 1 4 1 123.4390 403.48 123.4390 403.48 <br> <br>[ dihedrals ] <br>; ai aj ak al fu phi0 kphi mult phi0 kphi mult <br></div><div><br></div><div>But when I do what I described, I face this fatal error:</div>Fatal error:<br>No atoms found in .rtp file in residue pairs<br><br>Would you help me with this problem? Did I add the formyl in a wrong way?<br><br>Thanks,<br>Shima<br></div></body></html>