[gmx-users] Re: GB parameter(s) missing or negative but they aint missing nor negative
gert.peters at ugent.be
Tue Jan 1 20:37:10 CET 2013
Justin Lemkul wrote
> On 1/1/13 1:31 PM, Gert Peters wrote:
>> Anyone got a clue? I dont think I did something wrong as the implicit
>> model previously worked. All input is appreciated.
> From the path you've written above, it seems to imply you are modifying
> gbsa.itp file in the source rather than the actual installed version. Is
> the case? If so, are you editing it prior to installation? That's the
> only way
> it will work, otherwise you need to make the changes in the amber03.ff
> subdirectory in $GMXLIB (/path/to/your/gromacs/share/gromacs/top).
> You're absolutely right. Thank you very much. Stupid mistake.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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