Hi everyone,I am trying to debug a simulation run where the atoms are flying away due to excessive force and destabilization. I would like to save a small section of the trajectory with a very high trajectory frame rate (4 fs) where the destabilization is happening. I have saved a restart file just before the crash happens. Ideally, I would like to restart the run now starting from the .rst file, saving every 4fs to monitor the instant of the crash. However, I cannot reproduce the event since I am using ntt=3 and there is no control over the sequence of random numbers that are generated during the run. Even if I use the same random seed (ig=xxx), it doesn't help since the sequence of numbers would be different from the original run. So, I guess there is no way to reproduce the run for just that short period where the crash happens? I don't want to save the whole trajectory with the high frame rate due to space/performance issues. I am using implicit solvation (igb=8). My input file is provided below.
Thanks for your suggestions,Supriyo
Equilibration &cntrl ntx=5, nstlim=500000, dt=0.004, irest=1, ntt=3, gamma_ln=1.0, tempi=290, temp0=290.00, ig=32345, ntc=2, ntf=2, nscm=1000, ntb=0, igb=8, saltcon=0.15, cut=999.0, rgbmax=15.0, ntpr=500, ntwx=10000, ntwr=50000, ntr=1, restraintmask='!.H=', restraint_wt=5.0, &end
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Received on Wed Aug 01 2018 - 17:00:03 PDT
