Hi Jason,
Thanks a lot for your rapid answer and above all for your help !.
Arik
On 8/17/2010 7:11 PM, Jason Swails wrote:
> Hello,
>
> On Tue, Aug 17, 2010 at 9:53 PM, arikcohen<arikcohen.ucla.edu> wrote:
>
>> Dear AMBER users,
>>
>> I'll be most thankful for any help or comment on the following problem
>> I'm encountering while trying to run sander. The error encountered is
>> "error in reading namelist cntrl"
>>
>> The input file is:
>>
>> All atom minimization
>> &cntrl
>> imin=1,
>> ntmin=3,
>> xmin_method=lbfgs,
>> maxcyc=900000, ncyc=10,
>> ntb=1,
>> igb=0,
>> cut=10.0,
>> ntr=0,
>> nmropt=0,
>> /
>>
> xmin_method is not part of the&cntrl namelist, it's part of the&lmod
> namelist. Try the following:
>
> All-atom minimization
> &cntrl
> imin=1, ntmin=3, maxcyc=900000, ncyc=10,
> ntb=1, igb=0, cut=10.0,
> /
> &lmod
> xmin_method="LBFGS"
> /
>
> I'm not sure if there are any mandatory variables you need to define, but
> this is a good start.
>
> Good luck!
> Jason
>
>> ~
>>
>>
>> I thank you in advance for your help
>>
>> Arik
>>
>>
>>
>>
>>
>>
>> _______________________________________________
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>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
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Received on Wed Aug 18 2010 - 11:30:03 PDT
