This is an issue that has been discussed a lot on the list. The typical reasons for LINCS errors can be found here:
http://wiki.gromacs.org/index.php/Errors#LINCS_warnings Quoting vijay kumar hinge vijay <[EMAIL PROTECTED]>: > hello users, > > i am using gromacs 3.3 version on unix platform > i got these error while running MD simulation of 89 aa in spc216 water for > 10ns at step 4088373 time 8176.55 .i had used force field 4a1(official > distribution) > hear I'm sending .mdp file also > error which i got is > ; Berendsen temperature coupling is on in two groups > Tcoupl = berendsen > tc-grps = Protein SOL NA+ > tau_t = 0.1 0.1 0.1 > ref_t = 300 300 300 Also note that this is a bad idea - never couple solvent and ions separately. Make an index group with both components merged into one group. -Justin ====================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://bevanlab.biochem.vt.edu/Pages/Personal/justin/ ====================== _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
