Dear all <br> I want to use Buckingham interactions. And I read the manual, but I still have some questions for asking:<br> 1 ) I need to write the BN Buckingham interactions in the format of GMX. see the following:<br>
Buckingham a(ev) b(nm) C(ev nm^6)<br> B-B £¶£²£¶£°¡¡£°£®£±¡¡¡¡£°<br> B-N¡¡¡¡¡¡¡¡¡¡¡¡¡¡£³£³¡¡¡¡¡¡£°£®£·¡¡¡¡£°<br> N-N¡¡¡¡¡¡¡¡¡¡¡¡¡¡£´£³£°£°¡¡£°£®£±£²¡¡£°<br> <br> where shall I put the [defaults] lines, could I put these in mydefined.itp file?<br>
<br> [ defaults ]<br> ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ<br> 2 1 no 1.0 1.0<br> <br> 2) There are three parameters for Buckingham interactions, can I write as in the following way?<br>
<br> [ atomtypes ]<br>;type mass charge ptype a b C6<br> B 30.07 1.15 A ¡¡¡¡¡¡£¿£¿¡¡¡¡£¿£¿¡¡¡¡£¿£¿<br> N 14.01 -1.15 A ¡¡¡¡¡¡£¿£¿¡¡¡¡¡¡£¿£¿¡¡¡¡£¿£¿<br><br>¡¡¡¡¡¡£³£© The given Buckingham interaction parameter of B-N may not obey any combine rules provided in GMX, what shall I do?<br>
<br>I will be appreciate it if you can give me some suggestions!<br><font color="#888888"><br>XJ</font>