HI David,
Is is giving a error about inconsistency[1]. I am pasting my input script here[2].
[1]
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 95.571 Box Y = 95.571 Box Z = 95.571
Alpha = 109.471 Beta = 109.471 Gamma = 109.471
NFFT1 = 96 NFFT2 = 96 NFFT3 = 96
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
NTX / IREST inconsistency
*** input error(s)
[2]
&cntrl
irest=0 ! AMBER thread support
imin=0, ! Perform MD
nstlim=2000 ! Number of MD steps
ntx=1, ! Positions and velocities read formatted
irest=1, ! Restart calculation
ntc=1, ! No SHAKE on for bonds with hydrogen
dt=0.001, ! Timestep (ps)
ntb=2, ! Constant Pressure
ntp=1, ! Isotropic pressure scaling
barostat=1 ! Berendsen
taup=0.5 ! Pressure relaxtion time (ps)
ntf=1, ! Complete force evaluation
ntt=3, ! Langevin thermostat
gamma_ln=2.0 ! Collision Frequency for thermostat
ig=-1, ! Random seed for thermostat
temp0=298.15 ! Simulation temperature (K)
ntwx= 40, ! Write to trajectory file every ntwx steps
ntpr= 40, ! Print to mdout every ntpr steps
ntwr= 40, ! Write a restart file every ntwr steps
cut= 8.0, ! Nonbonded cutoff in Angstroms
ntr=1, ! Turn on restraints
restraintmask=":
1-131.CA,C,N", ! atoms to be restrained
restraint_wt=0.1, ! force constant for restraint
ntxo=1, ! Write coordinate file in ASCII format
ioutfm=0, ! Write trajectory file in ASCII format
iwrap=1, ! iwrap is turned on
/
——
> On Jul 1, 2020, at 11:43 AM, David A Case <david.case.rutgers.edu> wrote:
>
> On Tue, Jun 30, 2020, Jatin Kashyap wrote:
>
>> Thanks it solved the error. But now I am getting another error in MD run
>> “ERROR: I could not find enough velocities in 01.min.rst7"
>
> A minimization run won't have velocities in the restart file. Be sure
> you are setting ntx=1, which instructs the code to skip trying to read
> velocities.
>
> ....dac
>
>
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Received on Wed Jul 01 2020 - 10:30:03 PDT
