Re: [gmx-users] L-BFGS energy minimization not leading to wrapping of dna around cnt

Okay, thanks a lot. Majid From: Justin A. Lemkul To: Gromacs Users' List Sent: Wed, April 20, 2011 12:01:33 PM Subject: Re: [gmx-users] L-BFGS energy minimization not leading to wrapping of dna around cnt majid hasan wrote: > Okay, thanks. But t

Re: [gmx-users] L-BFGS energy minimization not leading to wrapping of dna around cnt

ast as you might need for very long simulations. -Justin Thanks again, Majid *From:* Justin A. Lemkul *To:* Discussion list for GROMACS users *Sent:* Wed, April 20, 2011 11:47:09 AM *Subject:* Re: [gmx-users] L-BFG

Re: [gmx-users] L-BFGS energy minimization not leading to wrapping of dna around cnt

from mdrun on laptop? Thanks again, Majid From: Justin A. Lemkul To: Discussion list for GROMACS users Sent: Wed, April 20, 2011 11:47:09 AM Subject: Re: [gmx-users] L-BFGS energy minimization not leading to wrapping of dna around cnt majid hasan wrote: &

Re: [gmx-users] L-BFGS energy minimization not leading to wrapping of dna around cnt

majid hasan wrote: Dear All, I tried to minimize the energy of CNT-DNA system in vacuum (just to make sure it works) using l-bfgs integrator. When I run in the .trr output file, ends of dna only move slightly towards cnt, but it doesn't wrap around it. Could anyone please guide me what can