Please, give an adive. I've add new residues to ffoplsaa.rtp build pdb file. and try to convert it to gromacs format. under WindowsXP, using GROMACS 3.2.1 everyting is OK. but, when i did the same comman under GROMACS 3.3.1 (SuSE), i've got an error:
Read 4904 atoms Opening library file /usr/local/gromacs/share/gromacs/top/xlateat.dat 26 out of 26 lines of xlateat.dat converted succesfully Analyzing pdb file There are 1 chains and 0 blocks of water and 258 residues with 4904 atoms chain #res #atoms 1 ' ' 258 4904 All occupancy fields zero. This is probably not an X-Ray structure Opening library file /usr/local/gromacs/share/gromacs/top/ffoplsaa.atp Atomtype 817 Reading residue database... (ffoplsaa) Opening library file /usr/local/gromacs/share/gromacs/top/ffoplsaa.rtp ------------------------------------------------------- Program pdb2gmx, VERSION 3.3.1 Source code file: resall.c, line: 289 Fatal error: in .rtp file at line: ------------------------------------------------------- "These Gromacs Guys Really Rock" (P.J. Meulenhoff) What I'm doing wrong? -- Dmitriy Golubovsky
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