Dear Mark I am very thank ful to you for your valuble suggestion. I have verified my results by changing the sigma and epsilon values in [atomtypes ] directive of the ffnonbonded.itp . Results were uneffected by changing these values. Here i have one another doubt regarding [ pairtypes ] directive, As I am using buckingham potential for the nonbonded interactions and have only A, B & C values can i use zeros for the sigma and epsilon values in this directive. What i observed is results will change by changing the sigma and epsilon values in this directive. Please suggest me how can i use correct values for the sigma and epsilon in [ pairtypes ] directive.
Thank you in advance. On Thu, Feb 23, 2012 at 7:32 AM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > On 23/02/2012 6:02 AM, ramesh cheerla wrote: > >> Dear gromacs users, >> >> I am adding a new residue to the existing >> force field in gromacs for that i am using some new atom types i added >> these atom types to the atomtypes.atp file and ffnonbonded.itp and I am >> using Buckingham potential for the non-bonded interactions for that i have >> only A,B&C values, but in the [atomtype] directive of the ffnonbonded.itp >> file one has to specify the sigma and epsilon values. How can i get these >> values ? or can i specify these values as zeros ? >> > > You will be able to use zeroes. You can verify that there's no effect by > changing the values to ludicrous ones and observing that the simulation is > the same. > > Mark > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> >
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