Team:EPF-Lausanne/Modeling/RunSimulation

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(Difference between revisions)
(.conf file)
(Initial minimization)
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In more details:
In more details:
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:# run one step to get into scripting mode
+
# run one step to get into scripting mode
: minimize 0
: minimize 0
-
: # turn off until later
+
# turn off until later
: langevinPiston off
: langevinPiston off
-
: # Minimization
+
# Minimization
: reinitvels          5      #reinitialization of all velocities
: reinitvels          5      #reinitialization of all velocities
: minimize            100    #no need to run
: minimize            100    #no need to run
: output min
: output min
-
 
===Heating===
===Heating===

Revision as of 09:46, 23 July 2009

How to run a complete simulation

Theory

The .pdb is generated from X-ray diffraction crystallography. This process requires a crystal of the protein, which occurs only at low temperature (~5°K). Taking this in consideration, we have to go through different steps to bring our protein to lab conditions.

Initial minimization

We start with a few minimization rounds, to reach a minmimum in the sense of potential energy.

Heating

When the protein is stable, we have to add heat (kinetic energy) to reach a higher temperature (~300°K). We have to take a special care not to add heat too fast, which would result in protein burst and explosion of our system.

First NPT

This is a relaxation step, with the number of atoms N, the pressure P and the temperature T all kept constant (NPT step). This is a kind of homogenization of the distribution of atoms inside our box.

NVT

This is also a relaxation step, with atom number, volume and temperature constant.

Second NPT

Now we perform another relaxation NPT to reach lab conditions.

Final NPT

This is the final NPT, which last much longer and gives us the ouput of the simulation.


.conf file

===Simulation parameters For the Constant Pressure Control (so during the variable volume period):

useGroupPressure yes ; # needed for rigidBonds
useFlexibleCell no # no for water box, yes for membrane
useConstantArea no # idem

Initial minimization

This is quite easy to achieve, as NAMD has a specific keyword to run a simulation:

minimize #number of minimization steps

In more details:

  1. run one step to get into scripting mode
minimize 0
  1. turn off until later
langevinPiston off
  1. Minimization
reinitvels 5 #reinitialization of all velocities
minimize 100 #no need to run
output min

Heating

We tried different protocol, but this one is the best:

reassignTemp $temp_step ;# starting temp
reassignIncr $temp_step ;# temp increment
reassignHold 300 ;# final temp
reassignFreq 100 ;# num timesteps to temp incr.

For this first step, we wanted a continous growing of temperature, so we used: (here for example from 5 to 30K)

for {set i 5} {$i < 30} {incr i 5} {
set temperature $i
langevinTemp $temperature
run 30
}
output heat