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 - 07:00:02 PDT
