Dear Users ! I can print the values of the bonded and non bonded energy terms of the protein and the water ,
I have used the group option , I want to know the bonded contribution only from the protein , in case of the torsion energy term it is only for the protein , The bond distance and the bond angle , the contribution from the water is also there , so how one can get these terms for protein alone . thanks in advance Date: Sat, 17 Dec 2011 17:39:47 +1100 From: [email protected] To: [email protected] Subject: Re: [gmx-users] energy_terms On 17/12/2011 5:25 PM, balaji nagarajan wrote: Dear Users ! I have used the energy group option to split the energy terms , for the protein and the water. You have split the *non-bonded* terms. It gives all the terms , protein-protein , water-water , water-protein . I have a doubt , the distance and the angle are taken for both water and the protein , I don't see what distance and angle you mean. how one can get these energy terms for protein alone. What energy terms do you want? You have the intra-protein non-bonded energies above. Mark -- 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
-- 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
