Thank you for your valuble suggestion. On Fri, Feb 24, 2012 at 12:02 PM, Mark Abraham <[email protected]>wrote:
> On 24/02/2012 5:15 PM, Mark Abraham wrote: > > On 24/02/2012 4:06 PM, ramesh cheerla wrote: > > Dear Gromacs users, > > i am planning to use buckingham potential > for non-bonded interactions. i am specifying the same thing in the > [defaults] directive of the forcefield.itp file as > > [ defaults ] > ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ > 2 1 no 0.0 1.0 > Here my doubt are > 1) Am i using correct options for the combination-rule and fudgeQQ ? > > > See 4.1.2 for combination rule. > > > Actually, 4.1.2 is wrong about the combination rule for B. See example in > 5.7.1 for correct combination rule. > > Mark > > > fudgeQQ effects electrostatic interactions. > > 2) what i understood from manual is usage of option 'yes' for the > gen-pairs is not allowed with the buckingham potential and fudgeLj is used > only when gen-pairs is set to 'yes' is my understanding correct? > > > Yes. See 5.7.1 > > Mark > > > > Thank you in advance. > > > > Regards, > Ramesh. > > > > > > > > > -- > 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 >
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