So, I also check the literature, for water, using flexible SPC model, in
Buckingham potential form
How do I use the Buckingham potential form for flexible SPC model?
rewriting the itp for water?
Best
XJ
在 2011年11月15日 下午12:12，xiaojing gong 写道：
> Many thanks
>
>
> 2011/11/15 Mark Abraham
Many thanks
2011/11/15 Mark Abraham
> On 15/11/2011 9:17 PM, xiaojing gong wrote:
>
> ...I am not sure...Do you have some suggestions?
>
>
> No. The two functional forms are incompatible. GROMACS only allows you to
> define one set of nonbonded parameters, so you can only use one functi
On 15/11/2011 9:17 PM, xiaojing gong wrote:
...I am not sure...Do you have some suggestions?
No. The two functional forms are incompatible. GROMACS only allows you
to define one set of nonbonded parameters, so you can only use one
functional form in a given simulation. This is fixed i
...I am not sure...Do you have some suggestions?
在 2011年11月15日 上午11:05，Mark Abraham 写道：
> On 15/11/2011 9:03 PM, xiaojing gong wrote:
>
> Many thanks for reply.
> Another question, If I use Buckingham potential for CNT, and I want to
> simulate CNT and water, shall I also transfer the SP
On 15/11/2011 9:03 PM, xiaojing gong wrote:
> Many thanks for reply.
> Another question, If I use Buckingham potential for CNT, and I want to
> simulate CNT and water, shall I also transfer the SPC.itp from LJ to
> Buckingham potential?
>
> The most important is how to transfer?
> I will appreciate
Many thanks for reply.
Another question, If I use Buckingham potential for CNT, and I want to
simulate CNT and water, shall I also transfer the SPC.itp from LJ to
Buckingham potential?
The most important is how to transfer?
I will appreciate it if you can give me any suggestions.
Best
XJ
2011/11
Many thanks for reply.
Another question, If I use Buckingham potential for CNT, and I want to
simulate CNT and water, shall I also transfer the SPC.itp from LJ to
Buckingham potential?
Best
XJ
2011/11/14 Mark Abraham
> On 15/11/2011 2:00 AM, xiaojing gong wrote:
>
>> Hi dear all,
>> For Buckingh
On 15/11/2011 2:00 AM, xiaojing gong wrote:
Hi dear all,
For Buckingham potential， there is three parameters A B C
In GMX, the units of A B C is the kJ/mol, nm, kJ/mol*nm^6， am I right?
Manual section 2.2 defines the units, and 4.1.2 defines the functional form.
Mark
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gmx-users mailing list
Hi dear all,
For Buckingham potential， there is three parameters A B C
In GMX, the units of A B C is the kJ/mol, nm, kJ/mol*nm^6， am I right?
Best
XJ
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