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keisuke-yanagisawa / exprorer_msmd

MSMD (mixed-solvent molecular dynamics) engine and analysis tools
MIT License
15 stars 2 forks source link

use of .g96 file format to approve =>100000 atoms #12

Closed keisuke-yanagisawa closed 1 year ago

keisuke-yanagisawa commented 1 year ago

.gro format can only deal with less than 100000 atoms because of its format. g96 is an extension but parmed cannot output it.

keisuke-yanagisawa commented 1 year ago

.gro format itself can be adopted to >= 100000 atoms with tiny modification.