I am performing FEP do obtain the dimerization of a protein in membrane. The lambda intervals i am using are 0.05 for each window. After that I rerun each lambda .trr perturbing the system (plus)0.05 and (minus)0.05 lambda value. Then with g-energy I obtain the deltaG for each delta lambda. Well, I have encountered a problem when trying to simulate the last window (1.0 - 0.95 ). The simulation runs for a while and then dies. The log file says Step 2200 Warning: Pressure scaling more than 1%.
------------------------------------------------------- Program mdrun_lam, VERSION 4.0.5 Source code file: constr.c, line: 136 Fatal error: Too many LINCS warnings (1602) If you know what you are doing you can adjust the lincs warning threshold in your mdp file or set the environment variable GMX_MAXCONSTRWARN to -1, but normally it is better to fix the problem I would appreciate some light on the matter. Thank you FabrÃcio Bracht _______________________________________________ gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
