[gmx-users] LINCS warning
Lakshmi Padmavathi
lpulagam at uos.de
Mon Sep 29 15:31:01 CEST 2003
Dear Gromacs users,
I made the MD simulations with distance restraints between 100, 101, 168 and
226. i am getting this following warning. is it too serious? can i continue
or not.? i hope any of you could help me.
thank you in advance
Step 46324, time 92.648 (ps) LINCS WARNING
relative constraint deviation after LINCS:
max 0.005035 (between atoms 100 and 102) rms 0.000117
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
100 101 45.4 0.1091 0.1095 0.1090
More information about the gromacs.org_gmx-users
mailing list