hi,
The simulation was OK. But when I changed the epsilon of some atoms to get
rid of LJ, lincs warning emerged as:
step 116 ; time 0.232 LINCS warning ralative constraint deviation
after LINCS:
rms 0.168368,
max 4.765960 (between atoms 858 and 856)
bonds that
rotated more than 30 degrees:
t=0.232ps : water molecular starting at atom 17660 can not be
settled.
check for bad contact and/or reduce the timestep.
then the warning happened every step untill the programm crashed.
Thanks for your discussion!!
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
