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Martin Kurečka
Plumed AlphaFold
Commits
4d53b1d2
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Commit
4d53b1d2
authored
5 years ago
by
Giovanni Bussi
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Fixed #545
parent
f0100349
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CHANGES/v2.4.md
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CHANGES/v2.4.md
src/cltools/Driver.cpp
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src/cltools/Driver.cpp
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CHANGES/v2.4.md
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View file @
4d53b1d2
...
@@ -244,5 +244,6 @@ For users:
...
@@ -244,5 +244,6 @@ For users:
-
More robust backup for output files when running over multiple processes
-
More robust backup for output files when running over multiple processes
-
Fixed a regression in the performances of GEOMETRY based flexible hills in
\r
ef METAD and
\r
ef PBMETAD
-
Fixed a regression in the performances of GEOMETRY based flexible hills in
\r
ef METAD and
\r
ef PBMETAD
-
Fixed
\i
ssue{538}.
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Fixed
\i
ssue{538}.
-
Fixed potential issue with VMD plugins from 1.9.4 (
\i
ssue{545}, thanks to Lixin Sun).
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src/cltools/Driver.cpp
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@@ -386,6 +386,7 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc) {
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@@ -386,6 +386,7 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc) {
void
*
h_in
=
NULL
;
void
*
h_in
=
NULL
;
molfile_timestep_t
ts_in
;
// this is the structure that has the timestep
molfile_timestep_t
ts_in
;
// this is the structure that has the timestep
ts_in
.
coords
=
NULL
;
ts_in
.
coords
=
NULL
;
ts_in
.
velocities
=
NULL
;
ts_in
.
A
=-
1
;
// we use this to check whether cell is provided or not
ts_in
.
A
=-
1
;
// we use this to check whether cell is provided or not
#endif
#endif
...
...
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