Hi gmx users, I'm trying to create an equilibrated 2,3 dihydroxynaphthalene solvent box. I used PRODRG2 server to create an itp file from the downloaded pdb file. I used genbox to insert the solvent randomly into a 5 nm cubic box. Then I energy minimised it and did NVT and NPT equilibration on the box. Both ran successfully but my system potential energy averages to 2.01e+4 after NPT. The temperature I used was 450 K which is well beyond its melting point and pressure I used was 1 bar. The force field I used was GROMOS53a6. Similar results were obtained when the above procedure was applied on beta naphthol. Can someone help me find where exactly have I gone wrong? Thank you for your help in advance.
Satish Kamath IISc Bangalore India -- View this message in context: http://gromacs.5086.n6.nabble.com/Positive-Potential-Energy-after-equilibration-tp4998327.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
