From chemistry-request@ccl.net Wed Feb 12 02:46:39 1992 Date: Wed, 12 Feb 92 02:17:55 EST From: chan@tristan.TN.CORNELL.EDU (Ernest Chan) To: chemistry@ccl.net Subject: Amber4.0 belly option Status: R Would someone please explain to me what function does the belly option serve in the minmd module. Is is related to some form of cutoff ? Any help would be appreciated! Yours, Jack I. Chan Applied Physics, Cornell From chemistry-request@ccl.net Wed Feb 12 12:42:13 1992 Date: Wed, 12 Feb 92 12:11:36 EST From: Michael A. Lee To: chemistry@ccl.net Subject: chemistry phone book Status: R Hello all, It seems that we have been getting a lot of these queries about e-mail addresses or normal addresses for individuals. I do not think that e-mailling a query of this sort to hundreds of people is enhancing the value of the chemistry mailing list. Each of us has to read this query and delete it. Multiply that one minute several hundred times and we are collectively spending hours to save someone from picking up a telephone or using some other more convetional way to get a address. I would like to see this practice decreased a lot without having to have some rule put into place. Sorry about distacting those who are not contibting to this problem. regards, Mike Lee, Kent State From chemistry-request@ccl.net Wed Feb 12 18:14:44 1992 Date: Wed, 12 Feb 92 22:35:33 GMT From: James P. Schmidt To: CHEMISTRY@ccl.net Subject: Mosol patch Status: R Again, I have made a faux pas in patch to Mosol as described below by Dave Mullally: Your suggested change to the SLOW logical is a good idea. Unfortunately, it disables the effect of the NOANCI keyword. If you look closly, NOANCI causes the finite differencing derivatives to be done >from the starting geometry. At this point, GNORM is 0.0, and GRLIM = 0.0001, or GRLIM=0.01. (Your optimization is done when you reach these values of GNORM.) I suggest that the change should be to: SLOW=.FALSE. NOANCI=.FALSE. IF(HALFE) THEN NOANCI=(INDEX(KEYWRD,'NOANCI').NE.0 .OR. NOPEN.EQ.NORBS) SLOW=(NOANCI.AND.(GNORM .LT. GRLIM .OR. SCF1)) ENDIF SLOW = ((INDEX(KEYWRD,'AQUO') + 1 INDEX(KEYWRD,'ENVAQ') .NE. 0).OR.SLOW) This retains the NOANCI functionality. Oh, one of the effects of the MOPAC 5.0 keyword 'FULSCF' was to cause derivatives to be done by finite differencing. You must be getting tired of all of the replies that you have gotten on this subject. I hope that this helps though. jims@duce.medicine.rochester.edu From chemistry-request@ccl.net Wed Feb 12 15:57:16 1992 From: Dongchul Lim Subject: How to save "measurements" to a file in CHEM 3D? To: chemistry@ccl.net (Computational Chemistry) Date: Wed, 12 Feb 92 15:26:21 EST Does anyone know how to save the text of "Measurements" window which is brought up by selecting "Show All Measurements" menu in CHEM 3D (version 2.0)? I want to save this measurement information (not the coordinates) to a file. Any ideas? -dongchul lim lim@rani.chem.yale.edu