Dear Justin Thank you for your reply,
I have set the Restraint Along the Z Axis . as follows #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] i funct fcx fcy fcz 1 1 0 0 1000000 #endif Are you using the correct define statement in the .mdp file, and is your #ifdef in the correct location in the topology ? As you have Asked above in previous mail i have used the define = -DPOSRES -DPOSRES_WATER in my .mdp file My question is 1) Should i use -DPOSRES_WATER statement or Not in .mdp file ? Also I have used the #ifdef statement in the correct location in the topology as follows . ; Include water topology #include "gromos53a6_lipid.ff/spc.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 0 0 100000 #endif ; Include topology for ions #include "gromos53a6_lipid.ff/ions.itp" 2) in My md.log files I have got following Lines At The end of Every 100 steps While it runs Smoothly Without Any Error . Large VCM(group NA): -0.01457, -0.01793, -0.03262, Temp-cm: inf Large VCM(group NA): -0.00894, -0.07417, -0.08968, Temp-cm: inf Large VCM(group NA): 0.00260, -0.05862, -0.10835, Temp-cm: inf Large VCM(group NA): 0.02240, 0.06127, -0.08617, Temp-cm: inf Large VCM(group NA): 0.11406, 0.11506, -0.07386, Temp-cm: inf Large VCM(group NA): 0.16859, 0.05669, -0.03958, Temp-cm: inf Large VCM(group NA): 0.07832, -0.04243, -0.02288, Temp-cm: inf Large VCM(group NA): -0.05293, -0.02293, -0.03210, Temp-cm: inf Large VCM(group NA): 0.01289, 0.09823, -0.02071, Temp-cm: inf Large VCM(group NA): 0.09863, 0.18033, 0.03704, Temp-cm: inf Large VCM(group NA): 0.01632, 0.22306, 0.04888, Temp-cm: inf Large VCM(group NA): -0.04317, 0.22376, -0.02476, Temp-cm: inf Large VCM(group NA): 0.08154, 0.19584, -0.06280, Temp-cm: inf Large VCM(group NA): 0.23298, 0.14145, 0.00921, Temp-cm: inf Large VCM(group NA): 0.22764, 0.09442, 0.07858, Temp-cm: inf Large VCM(group NA): 0.09441, 0.07206, 0.02138, Temp-cm: inf Large VCM(group NA): 0.00187, 0.04563, -0.03987, Temp-cm: inf Large VCM(group NA): 0.05896, 0.00550, 0.02418, Temp-cm: inf Large VCM(group NA): 0.11112, 0.04126, 0.11459, Temp-cm: inf DD step 5199 vol min/aver 0.821 load imb.: force 1.3% How to Eliminate The Above error ? 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