<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<div class="moz-cite-prefix">Hi,<br>
<br>
Why is the element number relevant for constraints? The element
number is never used in MD calculations.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 2/11/21 3:29 PM, Lorién López Villellas wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA8U9-d6NNNrOQbXReCEr1X4XiuUGRQzTUxeOWyvS-ZpczZW9w@mail.gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div dir="ltr">Hi all.<br>
<br>
We are working on a new parallel algorithm for imposing
constraints based on SHAKE. We are currently trying to integrate
it into GROMACS.<br>
<br>
We use the iatoms array (topology of triplets of constraint
type, and indices of the two atoms that compose a bond) just
like SHAKE. We need a way to obtain the element (Carbon,
Nitrogen, Hidrogen...) of each of the atom indexes in iatoms. As
far as we have researched, there is no way to access that data
from src/gromacs/mdlib/constr. Where is that information stored?<br>
<br>
If there is no way to obtain an atom element, we could also
adapt our code to work with similar information if it exists.<br>
<br>
We really appreciate any help you can provide. <br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
</blockquote>
<br>
</body>
</html>