Hi all,
I am working on a system of Gas-Hydrates. I have a few questions regarding the nature of the input files. I hope one of you can help me figure it out.
I wanted to perform a MuPT simulation on a system consisting of a hydrate system and a vacuum in one direction, with some molecules adsorbed within it. I performed a MuVT at the beginning using the RestartInitial file, where the additional vacuum in the x direction was created by editing the box length in the restart file; the adsorbates were then properly inserted. Now, when trying to perform MuPT from the MuVT's final configuration, it appears that for the box definition, you can't perform an anisotropic change, such as only along the x-axis, the direction along which I created the vacuum during MUvT. The y and Z directions should retain the box length. Surprisingly, when using MuPT with a flexible framework, the isotropic volume move was accepted. So I converted them to CIF, but now RASPA won't recognise the adsorbed atoms (the ones I got from initial MuVT) as adsorbate, but they are recognised as framework, and as a result, the number of adsorbate won't change ( I guess this happens because MuVT doesn't focus on framework atoms). The queries are
1) Is there any way I can specify the coordinates of adsorbates in CIF( Framework definition) and still get them printed in the 0th cycle? so that it won't be considered as a framework. I think naming them as cations doesn't work, as you can't give coordinates of cations in CIF. If I give a CreateNumber of adsorbates, it creates more adsorbates than the ones I need from CIF.
2) If I can somehow make isotropic volume change work for the BOX definition initialised from RestartInitial, then these problems are all solved. So, is there any way an anisotropic volume change can be done for the Box definition? I even tried the Box shape change, but it didn't work. Maybe I tried it wrong. As I am pretty stuck with this, any sort of insights is highly appreciated