Dear Amber users,
I have run a simulation of 30ns with the input file give below
*Constant pressure constant temperature production run*
* &cntrl*
* nstlim=15000000, dt=0.002, ntx=5, irest=1, ntpr=1500, ntwr=1500,
ntwx=1500,ntr=1,*
* temp0=300.0, ntt=3, gamma_ln=1.0,*
* ioutfm = 1, iwrap = 1,*
* ntb=2, ntp=1,*
* ntc=2, ntf=2,*
*&end*
*Group input for restrained atoms*
*20.0*
*RES 1 46*
*END*
*END*
When I am trying to extend the simulation after 30 nano second I am getting
following error in the end of .out file
*--------------------------------------------------------------------------------*
* 4. RESULTS*
*--------------------------------------------------------------------------------*
* ---------------------------------------------------*
* APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION*
* using 5000.0 points per unit in tabled values*
* TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff*
*| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500*
*| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960*
* ---------------------------------------------------*
*|---------------------------------------------------*
*| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION*
*| with 50.0 points per unit in tabled values*
*| Relative Error Limit not exceeded for r .gt. 2.47*
*| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION*
*| with 50.0 points per unit in tabled values*
*| Relative Error Limit not exceeded for r .gt. 2.89*
*|---------------------------------------------------*
Any help is appreciable to resolve this problem.
Thank you
*Atul Kuamr jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU,New Delhi
India.
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Received on Wed Jul 06 2016 - 05:00:02 PDT
