[gmx-users] Helical structure .itp file
jalemkul at vt.edu
Wed May 9 14:34:13 CEST 2018
On 5/9/18 8:29 AM, rose rahmani wrote:
> Thank you somuch. I build it with anoyher software(Peptide buikder). But
> can i add NME and ACE terminals by GROMACS?
No. GROMACS has limited capacity to build anything. It can add H atoms
and patch termini, but it has no ability to construct residues.
> On Mon, 7 May 2018, 19:46 Justin Lemkul, <jalemkul at vt.edu> wrote:
>> On 5/7/18 11:14 AM, rose rahmani wrote:
>>> Hi ,
>>> I want to build poly amino acids like poly threonine(ACE THR THR ... NME)
>>> BUT in its helical structure which its topology file is compatible with
>>> amber forcefield in GROMACS. Is there any way to build this structure in
>> GROMACS has no ability to construct molecules.
>>> Would you please help me?
>> Use Leap in AMBER.
>> Justin A. Lemkul, Ph.D.
>> Assistant Professor
>> Virginia Tech Department of Biochemistry
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>> 340 West Campus Dr.
>> Blacksburg, VA 24061
>> jalemkul at vt.edu | (540) 231-3129
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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