- Syntax
steer <argument> ...
- Examples
#reaction coordinate
reactcoord type=dist \
name="distDMSO" \
verbose=true \
group1="segid proa && seq 26 82 99 59 56 55 46 \
&& ! type N C O HN CA HA*" \
group2="resname DMS"
#to constrain Hydrogen relevant bonds
steer reactcoord="distDMSO" type=constvel kforce=200 \
vel=50 \ #vel unit is in 1/ns
target=15.0 \
dwellstride=0.02 dwellneq=500 dwellnga=2000 PMFoutfile="pmf.out" \
frqreport=10 filereport="steered.ene" fmtreport=binary \
start_savestate=2.0 end_savestate=15 \
step_savestate=0.5 tol_savestate=0.05 \
file_savestate="states/zpos_state.bin"
- Arguments
reactcoord=<name>
The reaction coordinate declared above, to which the steering will be applied.
type=<constvel>
Available types are:
constVel steering in constant velocity
constForce steering in constant force
force=<real>
Steering force for constant force case
Kforce=<real>
Restraint force constant for constant velocity case
target=<real>
The target or ending value of reaction coordinate to go. The simulation will be stop when the reaction coordinate is equal to the value.
Start_savestate=<real>
End_savestate=<real>
Step_savestate=<real>
Tol_savestate=<real>
To save states for later WHAM aided PMF calculation by umbrella sample method.
dwellstride=<real>
dwellNeq=<int>
dwellNga=<int>
Frqreport=10
Filereport=<file name>
Fmtreport=<type>
Dwelling PMF method relevant control parameters.
PMFoutfile=<file name>
PMF output file for Dwelling PMF calculation.
- Variables exported
none
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| Email: | support@beemd.org |
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