No umbrella restraint is included in the md input files in the current TUU implementation.

[taisung]

I checked MD input files, I cannot find the umbrella restraint part. Also, the output files show that no umbrella sampling simulations are running.

[antonst]

Thanks for opening a ticket Taisung. Currently ala10_remd_1_0.mdin file for the first cycle is:

umbrella sampling
 &cntrl
  irest = 0, ntx = 1,
  nstlim = 1000, dt = 0.001,
  ntt = 3, gamma_ln = 1.0,
  temp0 = 300.0, ig = -1,
  ntc = 2, ntf = 2, nscm = 1000,
  ntb = 0, igb = 5,
  cut = 999.0, rgbmax = 999.0, nmropt = 1,
  ntpr = 1000, ntwx = 1000, ntwr = -100,
 /
 &wt
   type='END'
 /
DISANG=ala10_us.RST.1

and ala10_us.RST.1 is:

dihedral
 &rst iat=49,55,57,59 r1=0.0 r2=151.0 r3=151.0 r4=300.0 rk2=100 rk3=100 /
 &rst iat=55,57,59,61 r1=0.0 r2=162.0 r3=162.0 r4=300.0 rk2=100 rk3=100 /

for the next cycle, ala10_remd_1_1.mdin (exchange of RTS files was performed) is:

umbrella sampling
 &cntrl
  irest = 0, ntx = 1,
  nstlim = 1000, dt = 0.001,
  ntt = 3, gamma_ln = 1.0,
  temp0 = 300.0, ig = -1,
  ntc = 2, ntf = 2, nscm = 1000,
  ntb = 0, igb = 5,
  cut = 999.0, rgbmax = 999.0, nmropt = 1,
  ntpr = 1000, ntwx = 1000, ntwr = -100,
 /
 &wt
   type='END'
 /
DISANG=ala10_us.RST.5

and ala10_us.RST.5 is:

dihedral
 &rst iat=49,55,57,59 r1=0.0 r2=152.0 r3=152.0 r4=300.0 rk2=100 rk3=100 /
 &rst iat=55,57,59,61 r1=0.0 r2=162.0 r3=162.0 r4=300.0 rk2=100 rk3=100 /

can you please verify that this is correct/incorrect?

Also, the output files show that no umbrella sampling simulations are running.

Can you please inform me how I can check for this?

Thanks, Antons