To the Amber Development Team,
i am a researcher, attempting to generate a parm7 file, from
a mol2 file of a large (285 atoms), organic molecule, using amber10.
the idea was to generate an frcmod file using parmchk:
>parmchk -i bonded_tmm_1_rs_rs_rr.mol2 -fi mol2 -o
bonded_tmm_1_rs_rs_rr.frcmod
this could hopefully then be used in the following manner:
source leaprc.gaff
MOL = loadmol2 bonded_tmm_1_rs_rs_rr.mol2
loadamberparams bonded_tmm_1_rs_rs_rr.frcmod
saveramberparm MOL bonded_tmm_1_rs_rs_rr.parm7
bonded_tmm_1_rs_rs_rr.rst7
quit
within tleap.
however, the parmchk step prints a screen of the following:
Info: the atom number exceeds the MAXATOM, reallocate memory automatically
with no frcmod file.
can you help? i patched the bugfix.all file at installation, and analysis of
the mol2 file seems fine.
Isaac Sugden
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Received on Wed Aug 19 2009 - 20:25:24 PDT
