---------- Forwarded message ---------- From: Kingsley Theras Primus Dass . <[email protected]> Date: 2017-02-23 18:06 GMT+08:00 Subject: error in minimization To: [email protected], [email protected]
Hello !! I am encountering an error in minimization step. Help me out to avoid this kind of error. The error message says, WARNING: Listed nonbonded interaction between particles 2999 and 3006 At distance 2.442 which is larger than the table limit 2.400 nm. This is capable capable any A doubt molecule you are decoupling during a free energy calculation Since my inward beyond the table can not be computed, They are skipped until they are inside the table pricing again. You will Only see this message once, even if it too many rows. IMPORTANT: This should not happen in a stable simulation, so there is Something something wrong with your system. Only change the table-extension Distance in the mdp file if you are really sure that is the reason. Step 19: Water places starting at atom 63060 can not be settled. Check for bad contacts and / or reduce the timestep if appropriate. Wrote pdb files with previous and current coordinates. Thank you. Kingsley -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
