Dear Justin
I removed the semicolons but my calculations don't work. The problem is
how can I add the other parameters -like bonds, angles and dihedrals- for
B-state. I've tried to add it, but I get some problems to obtain the tpr
file. Thanks again.
[ bonds ]
1 2 1 --> how can I write the B-state parameters??
.............
[ angles ]
2 1 3 1 ???
.............
[ dihedrals ]
2 1 4 5 3 ?????
Best regards
>
>
> jorge_quint...@ciencias.uis.edu.co wrote:
>> Dear all.
>>
>> I've tried to calculate solvatin free energy using amber force field and
>> gromacs but unfourtunately I can't include the parameters for B type.
>> Can
>> somebody help me with that, I send you a top file.
>>
>
> All of your B-state parameters are commented out. Remove the semicolons.
>
> -Justin
>
>>
>> Best regards,
>>
>>
>> Jorge R. Quintero
>> Grupo de Investigación en Fisicoquímica Teórica y Experimental (GIFTEX)
>> Universidad Industrial de Santander
>> Escuela de Química
>> Bucaramanga, Santander - Colombia
>>
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
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