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Regtest for helium microsolvation [cschran]

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svn-origin-rev: 17503
This commit is contained in:
Harald Forbert 2016-10-26 14:16:17 +00:00
parent 2b32fc1454
commit f1671fe9a2
2 changed files with 81 additions and 0 deletions
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1
tests/Pimd/TEST_FILES
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@ -13,6 +13,7 @@ he32_only_restart.inp 40 2e-14 -7.039
water-in-helium.inp 9 7e-14 1.0713913726284391E-003
water-in-helium-restart.inp 9 1e-13 1.0717908679185048E-003
water-in-helium-lastforce.inp 9 7e-14 1.0714865845104339E-003
water-micro-helium.inp 9 1e-13 1.0713355696395585E-003
w512_pint_nose.inp 9 8e-14 9.5780711530210407
w512_pint_gle.inp 9 3e-13 -3.5646497002020765
w512_pint_pile.inp 9 3e-12 0.70661010702892924

80
tests/Pimd/water-micro-helium.inp Normal file
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@ -0,0 +1,80 @@
&GLOBAL
PROJECT_NAME water-micro-helium
RUN_TYPE PINT
PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
&PINT
P 4
PROC_PER_REPLICA 1
NUM_STEPS 5
DT 0.5
NRESPA 2
TEMP 7.5
T_TOL 0.0
TRANSFORMATION NORMAL
&NOSE
NNOS 3
&END NOSE
&HELIUM
PRESAMPLE T
SOLUTE_INTERACTION MWATER
POTENTIAL_FILE_NAME lj-test-pot.dat
NATOMS 2
NBEADS 16
NUM_ENV 7
INOROT 200
IROT 100
BISECTION 8
MAX_PERM_CYCLE 1
PERIODIC F
DROPLET_RADIUS 15
&PRINT
&COORDINATES ON
&EACH
MD 1
&END EACH
&END COORDINATES
&ACTION ON
&EACH
MD 1
&END EACH
&END ACTION
&END PRINT
&END HELIUM
&END PINT
&END MOTION
&FORCE_EVAL
METHOD FIST
&MM
&POISSON
&EWALD
GMAX 25
&END EWALD
&END POISSON
&FORCEFIELD
PARM_FILE_NAME ../Fist/sample_pot/water.pot
PARMTYPE CHM
&CHARGE
ATOM OT
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM HT
CHARGE 0.4238
&END CHARGE
&END FORCEFIELD
&END MM
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
PERIODIC NONE
&END CELL
&TOPOLOGY
COORD_FILE_NAME ../Fist/sample_pdb/water_1.pdb
COORD_FILE_FORMAT PDB
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL