Re: [gmx-users] Bonds definition in itp files

On 4/6/20 9:55 AM, Sina Omrani wrote: Thanks, dear Justin. if I define a constraint on a bond then force constant isn't useless? Yes, because you no longer have a harmonic interaction. It is a fixed length. Whether or not the bond should be constrained is dictated by whether or not the for

Re: [gmx-users] Bonds definition in itp files

Thanks, dear Justin. if I define a constraint on a bond then force constant isn't useless? On Mon, 6 Apr 2020 at 17:12, Justin Lemkul wrote: > > > On 4/6/20 7:24 AM, Sina Omrani wrote: > > Hi, > > I wanted to know how we specify a bond order in our simulation? For > > example, if we have a tripl

Re: [gmx-users] Bonds definition in itp files

On 4/6/20 7:24 AM, Sina Omrani wrote: Hi, I wanted to know how we specify a bond order in our simulation? For example, if we have a triple bond in our structure between atoms 1 and 2, is it by length and force constants or we define 1 and 2 bonds three times in the bond section of itp file? Wh

[gmx-users] Bonds definition in itp files

Hi, I wanted to know how we specify a bond order in our simulation? For example, if we have a triple bond in our structure between atoms 1 and 2, is it by length and force constants or we define 1 and 2 bonds three times in the bond section of itp file? What if we use a constraint on this bond? bec