Dear Justin Thank you for your Previuos reply
I am using gromos53a6 ff When i changed the parameters for cut-off (r list ) value to 1.2 I have got Error as follows What is the Meaning of Note 2 & 3 NOTE 2 [file cntcycpepfull2.mdp]: The switch/shift interaction settings are just for compatibility; you will get betterperformance from applying potential modifiers to your interactions! NOTE 3 [file cntcycpepfull2.mdp]: For energy conservation with switch/shift potentials, rlist should be 0.1 to 0.3 nm larger than rcoulomb. NOTE 4 [file cntcycpepfull2.mdp]: For energy conservation with switch/shift potentials, rlist should be 0.1 to 0.3 nm larger than rvdw. WARNING 1 [file cntcycpepfull2.mdp]: The sum of the two largest charge group radii (0.518710) is larger than rlist (1.200000) - rvdw (1.200000) WARNING 2 [file cntcycpepfull2.mdp]: The sum of the two largest charge group radii (0.518710) is larger than rlist (1.200000) - rcoulomb (1.200000) nstlist = 5 rlist = 1.2 rcoulomb = 1.2 vdwtype = Shift rvdw = 1.2 coulombtype = Reaction-Field-zero pme_order = 4 fourierspacing = 0.16 pcoupl = Parrinello-Rahman pcoupltype = isotropic thus .grompp terminated due to warnings To Avoid his I have used the rlist=1.8 (in Above valuue) Because the difference betwen rlist-rcoloum should Be greater than 0.518710 But you maild me the cut-off looks Bizarre .it should be based on parent force field(mine is gromos53a6) I hope your kind Suugestion are useful to get succesfull production mdrun Thanks In ADVANCE -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
