Re: [gmx-users] min + capped peptide

2012-11-19 Thread Justin Lemkul
] min + capped peptide On 11/19/12 5:30 AM, Bahar Mehrpuyan wrote: > Hi gmx users > > I want to cap my peptide (adding ACE & NAC) with Avogadro package , my question is , should I minimize the capped peptide with forcefields(molecular mechanics) available in avogadro, then

Re: [gmx-users] min + capped peptide

2012-11-19 Thread Bahar Mehrpuyan
for GROMACS users Sent: Monday, November 19, 2012 6:55 PM Subject: Re: [gmx-users] min + capped peptide On 11/19/12 5:30 AM, Bahar Mehrpuyan wrote: > Hi gmx users > > I want to cap my peptide (adding ACE & NAC) with Avogadro package , my > question is , should I minimize th

Re: [gmx-users] min + capped peptide

2012-11-19 Thread Justin Lemkul
On 11/19/12 5:30 AM, Bahar Mehrpuyan wrote: Hi gmx users I want to cap my peptide (adding ACE & NAC) with Avogadro package , my question is , should I minimize the capped peptide with forcefields(molecular mechanics) available in avogadro, then use it in the simulation? or just simulation pr

[gmx-users] min + capped peptide

2012-11-19 Thread Bahar Mehrpuyan
Hi gmx users I want to cap my peptide (adding ACE & NAC) with Avogadro package , my question is , should I minimize the capped peptide with forcefields(molecular mechanics) available in avogadro, then use it in the simulation? or just simulation procedures (minimization and equilibration) is su