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Hi,<br><br>This is indeed a bug.<br>I fixed it some time ago for the upcoming 4.0.3 release.<br>If you want to use the loops now, change all these fscal =<br>to fscal +=<br><br>Berk<br><br>> Date: Wed, 10 Dec 2008 20:46:06 +0800<br>> From: xuji@home.ipe.ac.cn<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] One question in nb_generic.c file of Gromacs-4.0<br>> <br>> Hi all<br>> <br>> Today, I looked into the file nb_generic.c in gmxlib/nonbonded <br>> directory have one question. <br>> In line 161 the codes deal with the coulomb force are<br>> >fscal += vcoul*rinvsq; <br>> In line 213 the codes deal with the VDW force are<br>> >fscal = (12.0*Vvdw_rep-6.0*Vvdw_disp)*rinvsq;<br>> The variable fscal is set to 0 in the line 139 every loop before computing. <br>> So if we have both coulomb and VDW force, the variable fscal would <br>> only has the value of the VDW force. Is it right?<br>> Can som
eone have a check with this file?<br>> <br>> Appreciate any advice in advance! <br>> <br>> xuji<br>> xuji@home.ipe.ac.cn<br>> 2008-12-10<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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