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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
186 stars 53 forks source link

.gro writing currently overruns the 5 length field width #300

Closed mrshirts closed 7 years ago

mrshirts commented 7 years ago

Atom numbers can only go up to 99,999 before looping in GROMACS, which is fine. Current code, however, exceeds 99,999, which means it overruns the 5 field width and shifts the column locations, which is a no-no. Proposed fix (to be uploaded) to loop as is the default.

mrshirts commented 7 years ago

Fixed, but accidentally uploaded it directly instead of via PR. it's in commit 643ff0853579554a1e56c98ed0c930beb26aeebc