[gmx-users] About Warning in grompp
scvsankar_agr at yahoo.com
Sun Sep 23 10:17:16 CEST 2012
Dear Gromacs users
i am doing NPT Eqlibration for a cyclic peptide
When I run grompp I have got Warning as follows
WARNING 1 [file 2KDQ3.top, line 1137]:
The bond in molecule-type Protein_chain_A between atoms 1 N and 2 H has
an estimated oscillational period of 1.0e-02 ps, which is less than 5
times the time step of 2.0e-03 ps.
Maybe you forgot to change the constraints mdp option.
How to Rectify this Warning?
If i Neglect using -maxwarn 1 option then have got Segmentation Fault during mdrun
Thanks in Advance
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