AMBER Archive (2003)

Subject: Chloroform Parameters

From: N. Jiten Singh (jiten_at_postech.ac.kr)
Date: Thu Jan 23 2003 - 23:27:24 CST

Hello,

In chcl3box.off and chl3.in of amber7 the atoms types are HZ,CZ and CL. As per my knowledge CZ and HZ correspond to sp C and bonded H . Whatever the atom types it may be can you please provide me the bond and angle parameters i.e HZ-CZ,CZ-CL AND HZ-CZ-CL, CL-CZ-CL ?

I work with gaff.dat considering chcl3.in with changing the atome types to hc,c3,cl - but I could not get the right density after equilibration ( solvatebox CHCL3_box CL3 10 --> 59 molecules in the box). I tried many cutoff values - the best density I could get was 1.41 . DO you have any suggestions ?

You kind suggestions in this regards will be highly appreciated,

Thanking you,

Best regards,

Jiten

N. Jiten Singh
Center for Superfunctional Materials
Department of Chemistry
Pohang University of Science and Technology
San 31, Hyojadong, Namgu
Pohang 790-784, Korea
Phone : 82-54-279-5853 ( Lab )
Fax : 82-54-279-8137 (or +82-54-279-3399)
Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e