On 18/10/2011 4:58 AM, Ben Reynwar wrote:
On Fri, Oct 14, 2011 at 9:11 AM, Mark Abraham wrote:
On 14/10/2011 10:12 AM, Ben Reynwar wrote:
Hi gromacs list,
I'm about to start some REMD simulations using generalized Born
solvent on a protein of about 5000 atoms. I have two questions, the
first
On Fri, Oct 14, 2011 at 9:11 AM, Mark Abraham wrote:
> On 14/10/2011 10:12 AM, Ben Reynwar wrote:
>>
>> Hi gromacs list,
>>
>> I'm about to start some REMD simulations using generalized Born
>> solvent on a protein of about 5000 atoms. I have two questions, the
>> first of which is about gromacs,
On 14/10/2011 10:12 AM, Ben Reynwar wrote:
Hi gromacs list,
I'm about to start some REMD simulations using generalized Born
solvent on a protein of about 5000 atoms. I have two questions, the
first of which is about gromacs, the second more about REMD in
general.
(1)
I'm getting some pretty ug
Hi gromacs list,
I'm about to start some REMD simulations using generalized Born
solvent on a protein of about 5000 atoms. I have two questions, the
first of which is about gromacs, the second more about REMD in
general.
(1)
I'm getting some pretty ugly energy drift (300K->500K in 1 ns) for an
N
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