Hi guys, My problem is in the first step itself.
"Fatal error: Atom OXT in residue TRP 323 was not found in rtp entry TRP with 24 atoms while sorting atoms." I understand that the problem is with the .rtp database. But. My doubt is how to create a new rtp entry for that missing residue. The following is the portion of my pdb containing the error(OXT). ATOM 591 N TRP D 323 10.307 18.558 238.142 1.00 99.84 N ATOM 592 CA TRP D 323 9.202 18.123 237.287 1.00101.69 C ATOM 593 C TRP D 323 9.168 16.586 237.258 1.00102.94 C ATOM 594 O TRP D 323 9.051 16.019 236.150 1.00102.73 O ATOM 595 OXT TRP D 323 9.259 15.996 238.358 1.00 -1.00 O1- ATOM 596 CB TRP D 323 9.296 18.792 235.895 1.00 -1.00 C ATOM 597 CG TRP D 323 9.208 20.290 235.866 1.00 -1.00 C ATOM 598 CD1 TRP D 323 8.072 21.009 235.721 1.00 -1.00 C ATOM 599 CD2 TRP D 323 10.289 21.267 235.969 1.00 -1.00 C ATOM 600 NE1 TRP D 323 8.370 22.356 235.739 1.00 -1.00 N ATOM 601 CE3 TRP D 323 11.693 21.183 236.123 1.00 -1.00 C ATOM 602 CE2 TRP D 323 9.724 22.577 235.890 1.00 -1.00 C ATOM 603 CZ3 TRP D 323 12.492 22.342 236.195 1.00 -1.00 C ATOM 604 CZ2 TRP D 323 10.510 23.741 235.965 1.00 -1.00 C ATOM 605 CH2 TRP D 323 11.903 23.619 236.118 1.00 -1.00 C ATOM 606 H TRP D 323 11.186 18.079 238.010 1.00 0.00 H ATOM 607 HA TRP D 323 8.251 18.419 237.732 1.00 -1.00 H ATOM 608 HB2 TRP D 323 10.221 18.496 235.398 1.00 -1.00 H ATOM 609 HB3 TRP D 323 8.488 18.416 235.267 1.00 -1.00 H ATOM 610 HD1 TRP D 323 7.087 20.577 235.614 1.00 -1.00 H ATOM 611 HE1 TRP D 323 7.661 23.070 235.652 1.00 -1.00 H ATOM 612 HE3 TRP D 323 12.160 20.211 236.188 1.00 -1.00 H ATOM 613 HZ3 TRP D 323 13.562 22.249 236.313 1.00 -1.00 H ATOM 614 HZ2 TRP D 323 10.050 24.715 235.903 1.00 -1.00 H ATOM 615 HH2 TRP D 323 12.521 24.503 236.177 1.00 -1.00 H Help me to solve this Thanks in advance Regards, Santhosh -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
