[gmx-users] afm pull

[Robert Vacha]

Hi Frauke,

sorry, my mistake. If I connect my two argons by afm, KRYPTONS stay and do not
move.

Robert


Wednesday, January 07, 2004, 2:58:58 AM, you wrote:

FM> On Tue, 6 Jan 2004, Robert Vacha wrote:

>> Hi all,
>>   I have a problem with simple simulation using AFM pull code in version 3.1.5_pre1.
>> My simulation consists of 4 atoms
>> 1SOL     KR    1   0.697   0.647  15.809
>> 2SOL     KR    2   0.697   0.647  15.282
>> 3DRG     AR    3   0.697   0.647  20.000
>> 4DRG     AR    4   0.697   0.647  10.000
>> in normal NVE simulation argons stay(cut off =1nm) and kryptons oscilate in Lennard-Jones potential.
>> But, if I connect my two argons by afm, argons stay and do not move.
>> Could anyone give me some advice what can be wrong?
>>
>> Thanks,
>> Robert Vacha
>>
>> ps: afm parameters are
>> runtype                = afm
>> reftype                = com_t0
>> reflag                 = 1
>> direction              = 0.0 0.0 1.0
>> pullrate               = 0.00000000000001

FM> Dear Robert,

FM> this is a *really* small velocity, try to run with double precision.

FM> Frauke


>> forceconstant          = 5000
>>
>>
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FM> --
FM> Frauke Meyer
FM> Drug Discovery and Design Center
FM> Shanghai Institute of Materia Medica
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