How about exclusions - I want to exclude all non-bonded parameters within
this one residue made of 2500 atoms. Would:
[ moleculetype ]
; Namenrexcl
N 2500
Solve the problem? Or shall I create [ exclusions ] part ? Which one would
be faster in terms of performance?
Steve
Thank you
On Thu, Dec 5, 2013 at 1:25 PM, Justin Lemkul wrote:
>
>
> On 12/5/13 5:18 AM, Steven Neumann wrote:
>
>> I have not tried as wish to know before loosing time on making the
>> topology. So each atom column needs letters - whats the maximum number of
>> letters? Can I name them with sa
On 12/5/13 5:18 AM, Steven Neumann wrote:
I have not tried as wish to know before loosing time on making the
topology. So each atom column needs letters - whats the maximum number of
letters? Can I name them with same names (its one residue) as well as in
pdb?
The easiest thing to do is defi
I have not tried as wish to know before loosing time on making the
topology. So each atom column needs letters - whats the maximum number of
letters? Can I name them with same names (its one residue) as well as in
pdb?
Steven
On Wed, Dec 4, 2013 at 5:37 PM, Justin Lemkul wrote:
>
>
> On 12/4/1
On 12/4/13 11:48 AM, Steven Neumann wrote:
Dear Gmx Users,
My molecule contains 2516 atoms made of 5 type of beads: BAS, POL, NON,
ACI, GLY and I want to create a topology. Is it possible to make one
residue of one [ moleculetype ] with this number of atoms so that:
[ moleculetype ]
; Name
