[CP2K-user] how to constraint the H2O molecule using the G3X3

ning.z... at gmail.com ning.z... at gmail.com
Tue May 7 07:10:05 UTC 2019

Hi Travis,

Thanks for your reply. Indeed, I have attempted to generate the 
connectivity file (***.psf) by the CP2K.  I can successfully run the test 
input file (see the h2o-32-g3x3-mult.inp in tests). However, it seems to 
have some bugs (see attachment) in the CP2K when I modified the 
coordination values according to my case (other parameters is same as those 
in h2o-32-g3x3-mult.inp). Would you have any experiences about this?

在 2019年5月7日星期二 UTC+8上午1:04:59,Travis写道:
> Append 'H2O' as the 5th column in the XYZ coordinates for waters. You can 
> provide a connectivity file or allow CP2K to generate one, see 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY.html#list_CONN_FILE_FORMAT. 
> You can then modify this file to define 'H2O'. The automatic generation 
> will probably mess up on your close contact, so be sure to double check 
> that. The bit below will function to hold the bonds constant but it needs 
> to know what 'H2O' is in your model. Change the distances to reflect the 
> water model you're using.
> <within CONSTRAINTS>
>     &G3X3
>       DISTANCES [angstrom] 1.0 [angstrom] 1.0 [angstrom] 1.63298
>       MOLNAME H2O
>       ATOMS 1 2 3
>     &END G3X3
> On Monday, May 6, 2019 at 12:58:22 PM UTC-3, ni... at gmail.com wrote:
>> Hi everyone,
>> I am running the MD using the FIST method for a cell including one CaF 
>> and 61 H2O. To avoid the decomposition of water molecule, I want to 
>> constraint the O-H bond of 61 water molecules using G3X3. However, it seems 
>> that there has some bugs in the input file. I have attached the input file. 
>> Would you please to have a look? Any points are welcome.
>> Best,
>> Ning
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190507/f2e3cf1a/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gen-psf-g3x3-61H2O.inp
Type: chemical/x-gamess-input
Size: 15025 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190507/f2e3cf1a/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gen-psf-g3x3-61H2O.out
Type: application/octet-stream
Size: 20162 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190507/f2e3cf1a/attachment.obj>

More information about the CP2K-user mailing list