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Write function to read PDB files and include data for Argon simulation

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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Rafael Ravedutti
2022-02-24 02:36:17 +01:00
parent ca7775a62a
commit d0ec9520f2
7 changed files with 933 additions and 2 deletions
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gromacs/includes/atom.h
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@@ -59,6 +59,8 @@ typedef struct {
extern void initAtom(Atom*);
extern void createAtom(Atom*, Parameter*);
extern int readAtom(Atom*, Parameter*);
extern int readAtom_pdb(Atom*, Parameter*);
extern int readAtom_dmp(Atom*, Parameter*);
extern void growAtom(Atom*);
extern void growClusters(Atom*);