On 1/22/16 7:43 PM, Ganesh Shahane wrote:
Hi Justin,
I have stumbled upon another problem. The sphingomyelin topology (PSM.itp)
that Charmm-GUI provides has an atomtype called NHL that is not defined by
the Charmm36 ff. I am using the latest charmm36-jun2015.ff. Could you
please look in to thi
Hi Justin,
I have stumbled upon another problem. The sphingomyelin topology (PSM.itp)
that Charmm-GUI provides has an atomtype called NHL that is not defined by
the Charmm36 ff. I am using the latest charmm36-jun2015.ff. Could you
please look in to this?
On Fri, Jan 22, 2016 at 4:29 PM, Ganesh Sh
hi list,
using gmx chi -s file.tpr -f file.xtc -maxchi 1 -all -g -o i try to get the
different rotamers and transition between them per ns. however, the chi.log
output file has for every residue only this:
Residue LYS12
Angle [ AI, AJ, AK, AL] rotamers 0 g(-) t g(+)
---
Dear A.S. Lacey,
Along the lines of Justin's answere, you need to perform more complicated simulations. I would suggest the 54a7 (partial atom) or CHARM36 (all atom) force fields, and add solvent and ions in a simulation box. Once in equilibration, your structure should mimic something like
On 1/22/16 3:08 PM, lloyd riggs wrote:
Dear Ganesh,
You can also use the ATB site, and convert the all atom .itp to CHARM36 format,
or build it (charge, bond, angles, etc...) from the already present CHARMM36
atom parameters. Check your charges if you get them from the ATB.
Any parameters fr
Dear Ganesh,
You can also use the ATB site, and convert the all atom .itp to CHARM36 format, or build it (charge, bond, angles, etc...) from the already present CHARMM36 atom parameters. Check your charges if you get them from the ATB.
Stephan Watkins
On 1/22/16 8:51 AM, Ganesh Shahan
Thank you for your reply Justin!. It was helpful.
On Fri, Jan 22, 2016 at 2:41 PM, Justin Lemkul wrote:
>
>
> On 1/22/16 8:51 AM, Ganesh Shahane wrote:
>
>> Dear Gromacs users,
>>
>> I wish to simulate a mixed lipid bilayer of which one of the lipids is
>> sphingomyelin (PSM, 18:1-sphingosine an
On 1/22/16 10:04 AM, anu chandra wrote:
Dear Gromcas users,
I have been following the Gromcas tutorial (
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/membrane_protein/08_MD.html
) for setting up and running MD simulations of membrane proteins. I am
aiming for a micros
Dear Gromcas users,
I have been following the Gromcas tutorial (
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/membrane_protein/08_MD.html
) for setting up and running MD simulations of membrane proteins. I am
aiming for a microsecond long simulation. In this regard, I hav
On 1/22/16 8:51 AM, Ganesh Shahane wrote:
Dear Gromacs users,
I wish to simulate a mixed lipid bilayer of which one of the lipids is
sphingomyelin (PSM, 18:1-sphingosine and 16:0-palmitic acid) using Charmm36
ff. Towards this, I constructed the bilayer using Charmm-GUI but then was
surprised t
On 1/22/16 9:35 AM, Arron Lacey wrote:
Thanks Justin - you mention
"You need actual (extensive) MD simulations to determine that"
I suppose what I am after is - what software is capable of providing such MD
simulations?
You've already come to the right place...
-Justin
Thanks!
On 22/
Thanks Justin - you mention
"You need actual (extensive) MD simulations to determine that"
I suppose what I am after is - what software is capable of providing
such MD simulations?
Thanks!
On 22/01/16 13:13, Justin Lemkul wrote:
On 1/22/16 8:05 AM, Arron Lacey wrote:
Hi everyone - I hav
Dear Gromacs users,
I wish to simulate a mixed lipid bilayer of which one of the lipids is
sphingomyelin (PSM, 18:1-sphingosine and 16:0-palmitic acid) using Charmm36
ff. Towards this, I constructed the bilayer using Charmm-GUI but then was
surprised to find that its topology is not present in res
On 1/22/16 8:05 AM, Arron Lacey wrote:
Hi everyone - I have used I-TASSER to generate pdb files for missense SNPs. I
understand there are some reservations about the accuracy of SNP structural
changes by using homology based methods alone. Can GROMACS off anything better?
I have used
gmx mdrun
Hi everyone - I have used I-TASSER to generate pdb files for missense
SNPs. I understand there are some reservations about the accuracy of SNP
structural changes by using homology based methods alone. Can GROMACS
off anything better? I have used
gmx mdrun
to calculate the energy minimization
Please keep the discussion on the gmx-users mailing list.
On 1/22/16 3:42 AM, Marta Wisniewska wrote:
Hello Justin,
thank you for your response. I know about that way. I'd like to calculate it on
piece of paper. I'va already tried do this. But I have small problem and the
solutions is not in a
16 matches
Mail list logo