[gmx-users] Fatal error: Atom O in residue BTC 1 not found in rtp entry with 156 atoms while sorting atoms

[Nilesh Dhumal]

Hello,

I am getting a following error for pdb2gmx.
Fatal error:
Atom O in residue BTC 1 not found in rtp entry with 156 atoms
             while sorting atoms


Could anyone tell whats going wrong?

Nilesh

Here is initial part of .pdb file
TITLE     Title
REMARK    THIS IS A SIMULATION BOX
CRYST1   12.776   12.776   25.994  90.00  90.00  90.00 P 1           1
MODEL        1
ATOM      1  O1  BTC     1     195.790 145.610 180.060  1.00  0.00
ATOM      2  C1  BTC     1     185.330 150.070 185.330  1.00  0.00
ATOM      3  C2  BTC     1     178.650 161.630 178.650  1.00  0.00
ATOM      4  C3  BTC     1     184.330 167.370 167.370  1.00  0.00
ATOM      5  HM  BTC     1     192.150 163.580 163.580  1.00  0.00
ATOM      6  C3  BTC     1     167.370 167.370 184.330  1.00  0.00
ATOM      7  HM  BTC     1     163.580 163.580 192.150  1.00  0.00
ATOM      8  O1  BTC     1     145.610 180.060 195.790  1.00  0.00
ATOM      9  C1  BTC     1     150.070 185.330 185.330  1.00  0.00



.rtp file
 [ BTC ]
 [ ATOMS ]
 O1  opls_993   -0.665  1
 C1  opls_995    0.778  3
 C2  opls_996   -0.092  4
 C3  opls_997   -0.014  5
 HM  opls_998    0.109  6
 C3  opls_997   -0.014  5
 HM  opls_998    0.109  6
 O1  opls_993   -0.665  1
 C1  opls_995    0.778  3
 C2  opls_996   -0.092  4
 C3  opls_997   -0.014  5
 HM  opls_998    0.109  6
 O1  opls_993   -0.665  1
 C1  opls_995    0.778  3
 C2  opls_996   -0.092  4