Jason,
Thanks. I'm using AmberTools 1.5 and amber 11. I checked the manual and couldn't find a cpptraj implementation of molsurf.
I just downloaded the manual of AmberTools 12 and I see it is implemented as action command of cpptraj.
One more question out of curiosity. AmberTools 1.5, to my knowledge, was the penultimate version of AmberTools. What prompted the jump of numbering from 1.5 to 12? It's a bit counterintuitive. Or am I mistaken?
Cheers
George
On Aug 24, 2012, at 5:47 PM, Jason Swails wrote:
> On Fri, Aug 24, 2012 at 11:28 AM, George Tzotzos <gtzotzos.me.com> wrote:
>
>> Thank you Dan,
>>
>> I think that 'molsurf' is not implemented by cpptraj. I assume that in
>> order to use 'molsurf' I shall have to build up the molecules using NAB. Am
>> I right in this?
>>
>
> No. Check the 'molsurf' command in the AmberTools manual for cpptraj.
> Cpptraj handles molsurf.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Fri Aug 24 2012 - 09:30:02 PDT
