Dear Daniel:
Hola
Como estas?.. con gusto lo de la carta, ahora veo a donde se envía, los
detalles y con mucho gusto.
Saludos,
A
On Wed, Feb 15, 2017 at 10:15 AM, Antonio Coluccia <
antonio.coluccia.uniroma1.it> wrote:
> Dear Dan,
> thank you very much for your reply
> i am going to try
> i will let you know.
>
> My best
>
> Antonio
>
>
> Antonio Coluccia Ph.D.
> Department of Chemistry and Drugs Technology
> Rome 00185
> Piazzale Aldo Moro 5
> antonio.coluccia.uniroma1.it
>
> > On 15 Feb 2017, at 16:38, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> >
> > Hi,
> >
> > In the GitHub version of cpptraj (https://github.com/Amber-MD/cpptraj)
> > a new keyword has been added to 'nativecontacts':
> >
> > nncontactpdb <file>
> >
> > which will print out a PDB of the reference frame used to determine
> > native contacts with the B-factor column assigned a value related to
> > relative contact strength, with 100 assigned to the strongest contact.
> > Maybe this is close to what you want?
> >
> > -Dan
> >
> > On Wed, Feb 15, 2017 at 9:28 AM, antonio.coluccia.uniroma1.it
> > <antonio.coluccia.uniroma1.it> wrote:
> >> Dear all,
> >> I am in trouble with contact map
> >> i have done some simulations of my protein embedded into water and a
> >> organic cosolvents (20%) octaedron boxes.
> >> At this point i would like to generate a 3D map of frequency
> >> interaction/contact between the protein and the organic solvent
> molecules.
> >> Is it possible by cpptraj? I read something about nativecontact but my
> >> concerns are about the output, is it possible to have 3d maps by
> >> nativecontatcs.
> >>
> >> Thank you very much,
> >> any help will be really appreciate.
> >>
> >> Antonio
> >>
> >> --
> >> Antonio Coluccia, Ph.D.
> >> Department of Chemistry and Drugs Tecnology
> >> La Sapienza University
> >> Rome 00185
> >> Piazzale Aldo Moro 5
> >> antonio.coluccia.uniroma1.it
> >> mobile: 00393406113351
> >>
> >>
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> >
> >
> >
> > --
> > -------------------------
> > Daniel R. Roe
> > Laboratory of Computational Biology
> > National Institutes of Health, NHLBI
> > 5635 Fishers Ln, Rm T900
> > Rockville MD, 20852
> > https://www.lobos.nih.gov/lcb
> >
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> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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--
Dr. Alejandro Sosa Peinado
Lab. de Fisicoquímica e Ingeniería de Proteínas
Depto. de Bioquímica, Facultad de Medicina,
Universidad Nacional Autónoma de México
Ap. Postal 70-159, Ciudad Universitaria
04510, México, D.F., MÉXICO
Tel (+52 (55) 56232275
FAX (+52 (55) 56162419
e-mail: asosa.unam.mx
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Received on Thu Feb 16 2017 - 14:00:02 PST
