Hi everyone
I am simulating the interactions between a small peptide and different
metallic surfaces solvated in TIP3P water.
So far i have simulated 3 different surfaces correctly , however the last
surface becames unstable after nearly 2 ns of simulation.
I did an EM step again and reduced time step to half (i.e. 0.5 fs) however
it didn't work ... I've even set lincs-warnangle to its maximum value(=
90), howeer it failed again . I don't have any idea how to fix it
The surface is Polarizable by using *Drude* oscillators and i think these
oscillatoras are the cause of problems .
Step Time Lambda
2270000 2270.00000 0.00000
Energies (kJ/mol)
U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14
3.87510e+02 6.15054e+01 1.98057e+01 -5.57740e+01 6.96654e+01
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
2.93372e+03 8.97847e+04 -6.19085e+03 -7.47168e+05 2.44969e+03
COM Pull En. Potential Kinetic En. Total Energy Temperature
1.39457e-03 -6.57708e+05 1.23026e+05 -5.34682e+05 3.09198e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-2.03445e+02 -9.16454e+01 1.80260e-06
-------------------------------------------------------
Program gmx, VERSION 5.0.5
Source code file:
/share/apps/gromacs-5.0.5/gromacs-5.0.5/src/gromacs/mdlib/constr.c, line:
224
Fatal error:
Too many LINCS warnings (1000)
If you know what you are doing you can adjust the lincs warning threshold
in your mdp file
or set the environment variable GMX_MAXCONSTRWARN to -1,
but normally it is better to fix the problem
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
Thanks in advance for any suggestions / assistance
Best Regards,
Nima Soltani
----------------------------------------------------------
Graduate Student of Physical Chemistry
Department of Chemistry,
Sharif University of Technology.
=================================
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