Re: [ccp4bb] how to calculate the volume of a small molecule

2020-11-05 Thread Tan, Kemin
Dear Vincent and Harry, Thank you for your information and suggestion! Kemin On 11/5/20, 3:44 AM, "CCP4 bulletin board on behalf of Harry Powell - CCP4BB" wrote: Hi If it’s just organic, use 18 Å^3 per non-hydrogen - e.g. glucose (C6H12O6) occupies around 12*18 ~= 216Å^3. Atoms lik

Re: [ccp4bb] how to calculate the volume of a small molecule

2020-11-05 Thread Harry Powell - CCP4BB
Hi If it’s just organic, use 18 Å^3 per non-hydrogen - e.g. glucose (C6H12O6) occupies around 12*18 ~= 216Å^3. Atoms like S and P add a little more, but for mental artihmetic and a quick estimate it doesn’t amount to a hill of beans. H > On 5 Nov 2020, at 09:25, vincent Chaptal wrote: > > De

Re: [ccp4bb] how to calculate the volume of a small molecule

2020-11-05 Thread vincent Chaptal
Dear Kemin, I use VOIDOO from Upsala. Best Vincent Le 04/11/2020 à 21:05, Tan, Kemin a écrit : Dear all, Is there a way to calculate or estimate the volume of a small molecule within CCP4 or with other programs? Thanks, Kemin

Re: [ccp4bb] how to calculate the volume of a small molecule

2020-11-04 Thread Tan, Kemin
Dear all, Is there a way to calculate or estimate the volume of a small molecule within CCP4 or with other programs? Thanks, Kemin To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk