tag:blogger.com,1999:blog-6701417360427959244.post5260248592244908608..comments2024-03-27T07:18:00.323+01:00Comments on Molecular Modeling Basics: Computational Chemistry Highlights: December issueJan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.comBlogger3125tag:blogger.com,1999:blog-6701417360427959244.post-68558812920613679532013-01-07T19:25:34.384+01:002013-01-07T19:25:34.384+01:00Thank you sooooooooooooooooo much
AlchemistThank you sooooooooooooooooo much<br />AlchemistAnonymousnoreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-73166858933076394002013-01-06T14:29:06.021+01:002013-01-06T14:29:06.021+01:00This should work:
$zmat dlc=.t. auto=.t. ifzmat(1...This should work:<br /><br />$zmat dlc=.t. auto=.t. ifzmat(1)=1,2,24 1,6,28 fvalue(1)=2.00, 2.00 $endJan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-76135279598734224792013-01-06T09:52:56.355+01:002013-01-06T09:52:56.355+01:00Hi
May be my question is not suitable for here but...Hi<br />May be my question is not suitable for here but here is the best place about the GAMESS which I know.<br />I'm trying to study the TS of a 2+3 reaction. In one of your previous post (in the comments) you have mentioned that after optimization of product, someone should fix two bonds in a special value (2A). <br />I am trying to fix two bonds in the input but GAMESS ignores one of fixed values and only one of the bonds is regarded as fixed. <br />I tried different ways in the input but they were not successful.<br />I wanted two know how should fix two bonds in the input?<br />Thank you in advance for you help.<br />Regards<br />Alchemist<br /><br />My example INPUTS:<br />$zmat dlc=.t. auto=.t. ifzmat(1)=1,2,24 1,6,28 fvalue(1)=2.00 $end<br />$zmat dlc=.t. auto=.t. ifzmat(1)=1,2,24 fvalue(1)=2.00 ifzmat(1)=1,6,28 fvalue(1)=2.00 $end<br />$zmat dlc=.t. auto=.t. ifzmat(1)=1,2,24 fvalue(1)=2.00 ifzmat(2)=1,6,28 fvalue(2)=2.00 $end<br />$zmat dlc=.t. auto=.t. ifzmat=1,2,24 1,6,28 fvalue(1)=2.00 $endAnonymousnoreply@blogger.com