Hi,
I am trying to simulate a protein-protein complex with 490 residues. The
solvated prmtop and inpcrd files were generated using tleap with periodic
boundary 14.0. However, in the minimisation step, I see LINMIN failure,
which creates the following error in the heating step.
NSTEP = 200 TIME(PS) = 0.400 TEMP(K) =********* PRESS =
0.0
Etot = ************** EKtot = ************** EPtot =
**************
BOND = ************** ANGLE = 386725.8079 DIHED =
27473.9232
1-4 NB = 0.0000 1-4 EEL = 0.0425 VDWAALS =
**************
EELEC = -262856.4676 EHBOND = 0.0000 RESTRAINT =
**************
EAMBER (non-restraint) = **************
Please find the attached files for your reference.
Kindly help me in this regard.
Thank you
--
*Yours Sincerely*
*Subhasmita Mahapatra*
*Ph.D. Scholar (PMRF)*
*Computational Biophysics Group*
*Department of Biosciences and Biomedical Engineering*
*Indian Institute of Technology, Indore*
*Madhya Pradesh, India (453552)*
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- application/octet-stream attachment: min1.in
- application/octet-stream attachment: heat1.in
- application/octet-stream attachment: min2.in
Received on Wed Sep 25 2024 - 09:00:02 PDT
