[gmx-users] 2 chain protein and VMD
Mark.Abraham at anu.edu.au
Sun Aug 19 02:17:10 CEST 2012
On 19/08/2012 10:12 AM, Acoot Brett wrote:
> Dear Rui and All,
> For the initial PDB file for my MD, it contains chain A (residue 1-400) and B (residue 1-40). After I load the trajectory file to VMD, I find it has converted both chain A and B to chain X. And in chain X it contains the original sequences of both chain A and chain B, which means in Chain X it has residue 1-400 (originall from chain A) followed by residue 1-40 (originally from chain B). And if I select residue 1-40, the residue 1-40 from both the original chain A and chain B are selected.
> If I only want to highlight the X chain residue 1-40 which correspond to residue 1-40 in chain B by VMD, will you please advice a correct method?
Please consult the VMD documentation, and then the VMD mailing list when
you have a question that relates to VMD and not to GROMACS :-)
> ----- Original Message -----
> From: Joaquim Rui de Castro Rodrigues <joaquim.rodrigues at ipleiria.pt>
> To: Acoot Brett <acootbrett at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org>
> Sent: Saturday, 18 August 2012 8:43 PM
> Subject: RE: [gmx-users] 2 chain protein and VMD
> You could do something like this:
> set sel1 [atomselect top "residue 0 to 499"]
> $sel1 set chain A
> set sel2 [atomselect top "residue 500 to 999"]
> $sel2 set chain B
> Hope this helps,
> Rui Rodrigues
> De: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] Em Nome De Acoot Brett [acootbrett at yahoo.com]
> Enviado: sábado, 18 de Agosto de 2012 9:35
> Para: Discussion list for GROMACS users
> Assunto: [gmx-users] 2 chain protein and VMD
> Dear All,
> After the production MD for a 2-chain protein complex (chain A and chain B) was done, I used VMD to observe the trajectory. I want to color the 2 chains in different color.
> However it seems during the observation of the trajectory by VMD, VMD treated both of the 2 chains as chain X, and thus the 2 chains cannot be colored differently.
> Do you have any method or suggestion to color the 2 chains in different color by VMD in the trajectory observation process?
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