On 8/07/2011 1:31 PM, ???? wrote:
Hi,
I'm doing implicit solvent in gromacs 4.5.2 with amber03 force field
.I have done energy minimization .Then mdrun in NVT,but there is
always LINCS error .When I make impolicit_solvent=no,it can run
successfully. Is there a problem in the parameter settings? How can I
solve the problem?
Step 49, time 0.049 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 56.816425, max 1019.791504 (between atoms 2943 and 2942)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
2913 2912 90.1 0.1093 62.1434 0.1093
2920 2919 91.3 0.1093 4.7180 0.1093
2943 2942 90.1 0.1895 99.4251 0.0974
Wrote pdb files with previous and current coordinates
mdp file is in the attachment.
There's a few threads like this in the archives. Probably a smaller time
step while equilibrating is in order.
Mark
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