Hi Paul
> Does pmemd10 support minimization with GB solvation? I'm hoping to use
> the
> patch for cuda support and do my minimizations on a gpu.
Yes but not with gbsa=1. You need to turn off the surface area calculations.
I would NOT advise using the patch against AMBER 10 though, it has not been
thoroughly tested and is no longer supported / updated. I would suggest
switching to the PMEMD in AMBER v11.
All the best
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
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Received on Fri May 21 2010 - 07:30:04 PDT
