Constraint warning with AMBER PDB file

[Chuong]

Hello,

Sorry to bump in an old thread but how do you do a "fake run" to dump a psf 
and pdb file from the AMBER top/crd files? I also have need to convert 
amber topology to charmm topology for some reasons.

Yours,

Chuong

On Wednesday, June 22, 2011 12:02:58 PM UTC+2, marco.stenta wrote:
>
> Dear Teodoro, 
> it worked: 
> 1) first fake run to dump psf and pdb 
> 2) editing the psf as to change the segment name of water molecule 
> 3) good run reading psf/pdb instead of top/crd (TOPOLOGY section) 
> Thanks again 
> m 
>

On Wednesday, June 22, 2011 12:02:58 PM UTC+2, marco.stenta wrote:
>
> Dear Teodoro, 
> it worked: 
> 1) first fake run to dump psf and pdb 
> 2) editing the psf as to change the segment name of water molecule 
> 3) good run reading psf/pdb instead of top/crd (TOPOLOGY section) 
> Thanks again 
> m 
>

On Wednesday, June 22, 2011 12:02:58 PM UTC+2, marco.stenta wrote:
>
> Dear Teodoro, 
> it worked: 
> 1) first fake run to dump psf and pdb 
> 2) editing the psf as to change the segment name of water molecule 
> 3) good run reading psf/pdb instead of top/crd (TOPOLOGY section) 
> Thanks again 
> m 
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20120724/7e37387f/attachment.htm>