Hi Sudipti
This indicates your system is unstable.
With this limited information, it is difficult to say what.
It may not be related to the ff you are using.
Best Regards
Elvis
On Tue, 10 Jun 2025 at 15:29, Sudipti Priyadarsinee via AMBER <
amber.ambermd.org> wrote:
> Hi experts,
> I have given production runs in CUDA for an enzyme-inhibitor system in the
> OPC water model. However, I obtained the following error after a few steps
> due to a sudden increase in temperature or some other reason:
>
>
>
>
>
>
> *NSTEP = 7900000 TIME(PS) = 8800.000 TEMP(K) =********* PRESS =
> 0.0 Etot = ************** EKtot = ************** EPtot =
> ************** BOND = 45640928.0483 ANGLE = 401600.0594 DIHED
> = 2120.2028 UB = 0.0000 IMP = 0.0000 CMAP
> = 241.5422 1-4 NB = 0.0000 1-4 EEL = 0.0001
> VDWAALS = ************** EELEC = -83478.2065 EHBOND =
> 0.0000 RESTRAINT = 0.0000*
>
> A similar error is also observed in the TIP4P-ew water model for the same
> system.
> Enzyme-inhibitor system is ribonuclease A with a dinucleotide
> I have used ff19SB forcefield for protein and gaff2 for inhibitor.
> Below is my input file for your reference:
>
> Production
> &cntrl
> imin=0,
> ntx=5,
> irest=1,
> nstlim=10000000,
> dt=0.001
> temp0=300.00,
> ntpr=5000,
> ntwx=5000,
> cut=10.0,
> ntb=1,
> ntp=0,
> ntt=3,
> gamma_ln=2.0,
> ig=-1,
> iwrap=1
> /
>
> Please give me your suggestions on this.
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Received on Tue Jun 10 2025 - 07:00:03 PDT
