Hi all, My constrained 20ps simulation crashes for some reason. This simulation is very much alike other simulations I've run in a successful manner previously. Seems like there is a probem on atoms constituting an artificial membrane...
Anyway, I guess it is a general question. Where do you start looking if the run crashes like this (and a slightly different system, just strctural change, it has exactly the same atoms...)? Error message looks like= step 340, will finish at Tue Dec 11 12:52:51 2007 Step 344, time 0.688 (ps) LINCS WARNING relative constraint deviation after LINCS: max 0.000822 (between atoms 2262 and 2263) rms 0.000041 bonds that rotated more than 30 degrees: atom 1 atom 2 angle previous, current, constraint length 2262 2263 42.4 0.1090 0.1089 0.1090 2265 2266 30.3 0.1090 0.1090 0.1090 Step 345, time 0.69 (ps) LINCS WARNING relative constraint deviation after LINCS: max 0.001312 (between atoms 2265 and 2266) rms 0.000051 bonds that rotated more than 30 degrees: atom 1 atom 2 angle previous, current, constraint length 2262 2263 30.0 0.1089 0 Thankful for a reply / Magnus Andersson _______________________________________________ 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
