So finally I was able to figure out what changes needed to make in
mdread2.F90 for O3 atom type as following
else if (atype == 'O3') then
x(l165-1+i) = 1.60d0 + 1.4d0
x(l170-1+i) = 0.0d0
x(l175-1+i) = 0.0d0
x(l180-1+i) = 0.0d0
x(l185-1+i) = 0.0d0
I have recompiled by doing make install but Still the same problems
persist. Please let me know
On Mon, Aug 3, 2015 at 6:50 PM, bharat lakhani <lakhbharat.gmail.com> wrote:
> Not yet I am still trying to figure out what those lines means If i have
> to add for O3 atomtype and where to get those values?
>
> else if (atype == 'O2') then
> x(l165-1+i) = 1.60d0 + 1.4d0
> x(l170-1+i) = 0.88857d0
> x(l175-1+i) = -0.33421d0
> x(l180-1+i) = -0.0018683d0
> x(l185-1+i) = 0.00049372d0
>
> On Mon, Aug 3, 2015 at 6:37 PM, Jason Swails <jason.swails.gmail.com>
> wrote:
>
>> Did you recompile Amber after you made that change?
>>
>> --
>> Jason M. Swails
>> BioMaPS,
>> Rutgers University
>> Postdoctoral Researcher
>>
>> > On Aug 3, 2015, at 6:24 PM, bharat lakhani <lakhbharat.gmail.com>
>> wrote:
>> >
>> > Dear Amber Users
>> >
>> > I am getting following error on running MM-PBSA calculation. After
>> reading
>> > previous threads I have to add in
>> > ~/amber14/AmberTools/src/sander/mdread2.F90. But i am just confused what
>> > else need to be added
>> >
>> > Beginning GB calculations with ~/amber14/bin/sander
>> > calculating complex contribution...
>> > bad atom type: O3
>> >
>> >
>> > But i am just confused on what is needed here for atomtype O3
>> >
>> > else if (atomicnumber .eq. 8) then
>> > if (atype == 'O ') then
>> > x(l165-1+i) = 1.60d0 + 1.4d0
>> > x(l170-1+i) = 0.68563d0
>> > x(l175-1+i) = -0.1868d0
>> > x(l180-1+i) = -0.00135573d0
>> > x(l185-1+i) = 0.00023743d0
>> > else if (atype == 'O2') then
>> > x(l165-1+i) = 1.60d0 + 1.4d0
>> > x(l170-1+i) = 0.88857d0
>> > x(l175-1+i) = -0.33421d0
>> > x(l180-1+i) = -0.0018683d0
>> > x(l185-1+i) = 0.00049372d0
>> >
>> >
>> >
>> >
>> > --
>> > regards
>> >
>> > Bharat Lakhani
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
>
> --
> regards
>
> Bharat Lakhani
>
>
>
--
regards
Bharat Lakhani
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Received on Tue Aug 04 2015 - 09:00:02 PDT
