From: jostmey . (jostmey_at_gmail.com)
Date: Mon Feb 23 2015 - 14:45:13 CST
I dug through the source code of NAMD. NAMD blocks an alchemical FEP
calculation in implicit solvent to "ensure patch can
handle alpha_cutoff for gbis".
Is it safe to comment out that code, and then set all the cutoffs to
some ridiculously large number? I understand that I will take a
performance hit, but because my system is not that big it really won't
matter.
Much appreciated,
Jared
On Mon, Feb 23, 2015 at 1:21 PM, jostmey . <jostmey_at_gmail.com> wrote:
> No, I am not using one of the CUDA versions of NAMD. I tried the
> precompiled binaries for both NAMD_2.9_Linux-x86 and
> NAMD_2.10_Linux-x86_64 on my debian workstation.
>
> - Jared
>
> P.S. Let me know if there is a proper way to reply to a message in
> this mailing list.
>
> On Mon, Feb 23, 2015 at 1:08 PM, MEHRAN MB <mb.mehran1_at_gmail.com> wrote:
>> Hi Jared,
>> Are you using CUDA version of NAMD?
>>
>>
>> On Mon, Feb 23, 2015 at 2:04 PM, jostmey . <jostmey_at_gmail.com> wrote:
>>>
>>> I tried running an alchemical FEP calculation using implicit solvent.
>>> I received this error message:
>>>
>>> FATAL ERROR: GBIS not compatible with Alchemical Transformations
>>>
>>> Is this feature not supported in NAMD, or could it be that I
>>> incorrectly setup my system?
>>>
>>> Appreciated,
>>> Jared
>>>
>>
>
>
>
> --
> Jared L. Ostmeyer
> University of Chicago
> (417) 540-8028
-- Jared L. Ostmeyer University of Chicago (417) 540-8028
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